GENERAL INFO

Title: PR101
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34977
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C7H6
Calculation type: Geometry optimization Minimum
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -270.179020225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3113 -3.8009 0.0000 4.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8274 -47.5642 -44.6510 -4.6607 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -270.179020225 Eh
Zero-point correction 0.103253 Eh
Thermal correction to Energy 0.108804 Eh
Thermal correction to Enthalpy 0.109747 Eh
Thermal correction to Gibbs Free Energy 0.074282 Eh
Sum of electronic and zero-point Energies -270.075767 Eh
Sum of electronic and thermal Energies -270.070217 Eh
Sum of electronic and thermal Enthalpies -270.069273 Eh
Sum of electronic and thermal Free Energies -270.104738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3113 -3.8009 0.0000 4.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8274 -47.5642 -44.6510 -4.6607 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -268.540425793 Eh

alpha-alpha T2 = 0.5114887186e-01 E2 = -0.1341968723e+00
alpha-beta T2 = 0.2779630773e+00 E2 = -0.8187981689e+00
beta-beta T2 = 0.5114887186e-01 E2 = -0.1341968723e+00
ANorm 0.1174845020e+01
E2 -0.1087191914e+01
EUMP2 -0.26962761770625e+03
Energy Value Units
HF -268.5404258 Eh
MP2 -269.6276177 Eh
MP3 -269.6595454 Eh
MP4D -269.6862554 Eh
MP4DQ -269.6489261 Eh
MP4SDQ -269.6582448 Eh
CCSD -269.659245 Eh
CCSD(T) -269.7214081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3428 -3.5063 0.0000 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0870 -47.3556 -45.2346 -4.7587 0.0000 0.0000

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