GENERAL INFO

Title: PR136
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34992
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C7H7
Calculation type: Geometry optimization Minimum
Method(s): UM062X UCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -270.787960163 Eh

Spin

S^2

S**2 before annihilation = 0.7749

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1734 -0.2106 -0.0000 0.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2843 -40.6746 -38.6840 -0.0187 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -270.787960163 Eh
Zero-point correction 0.113324 Eh
Thermal correction to Energy 0.119161 Eh
Thermal correction to Enthalpy 0.120104 Eh
Thermal correction to Gibbs Free Energy 0.083437 Eh
Sum of electronic and zero-point Energies -270.674636 Eh
Sum of electronic and thermal Energies -270.668799 Eh
Sum of electronic and thermal Enthalpies -270.667856 Eh
Sum of electronic and thermal Free Energies -270.704523 Eh

Spin

S^2

S**2 before annihilation = 0.7749

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1734 -0.2106 -0.0000 0.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2843 -40.6746 -38.6840 -0.0187 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -269.127420605 Eh

alpha-alpha T2 = 0.4958884101e-01 E2 = -0.1418142186e+00
alpha-beta T2 = 0.2622622061e+00 E2 = -0.8218429139e+00
beta-beta T2 = 0.4490754436e-01 E2 = -0.1268094984e+00
ANorm 0.1164799807e+01
E2 -0.1090466631e+01
EUMP2 -0.27021788723569e+03
Energy Value Units
HF -269.1274206 Eh
MP2 -270.2178872 Eh
MP3 -270.2589962 Eh
MP4D -270.283659 Eh
MP4DQ -270.252071 Eh
PUHF -269.1455867 Eh
PMP2-0 -270.2333747 Eh
PMP3-0 -270.270374 Eh
MP4SDQ -270.2636639 Eh
CCSD -270.2681703 Eh
CCSD(T) -270.3269339 Eh

Spin

S^2

S**2 before annihilation = 0.9749

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3037 0.0284 0.0000 0.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4520 -41.1116 -38.7007 0.0875 -0.0000 0.0000

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