GENERAL INFO

Title: PR320
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34985
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -270.782907977 Eh

Spin

S^2

S**2 before annihilation = 0.7754

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4758 0.1954 0.1984 0.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0350 -38.2571 -45.7095 1.7870 0.3345 -0.2178

JOB |

Energies

Energy Value Units
SCF Done: -270.782907977 Eh
Zero-point correction 0.114502 Eh
Thermal correction to Energy 0.120568 Eh
Thermal correction to Enthalpy 0.121512 Eh
Thermal correction to Gibbs Free Energy 0.084109 Eh
Sum of electronic and zero-point Energies -270.668406 Eh
Sum of electronic and thermal Energies -270.662340 Eh
Sum of electronic and thermal Enthalpies -270.661396 Eh
Sum of electronic and thermal Free Energies -270.698799 Eh

Spin

S^2

S**2 before annihilation = 0.7754

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4758 0.1954 0.1984 0.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0350 -38.2571 -45.7095 1.7870 0.3345 -0.2178

JOB |

Energies

Energy Value Units
SCF Done: -269.144034434 Eh

alpha-alpha T2 = 0.4644743316e-01 E2 = -0.1340388382e+00
alpha-beta T2 = 0.2468890563e+00 E2 = -0.7859474397e+00
beta-beta T2 = 0.4293323800e-01 E2 = -0.1228929576e+00
ANorm 0.1155971335e+01
E2 -0.1042879236e+01
EUMP2 -0.27018691366987e+03
Energy Value Units
HF -269.1440344 Eh
MP2 -270.1869137 Eh
MP3 -270.2391022 Eh
MP4D -270.2617835 Eh
MP4DQ -270.2329747 Eh
PUHF -269.1869741 Eh
PMP2-0 -270.2273079 Eh
PMP3-0 -270.2748416 Eh
MP4SDQ -270.2465329 Eh
CCSD -270.2640137 Eh
CCSD(T) -270.3226722 Eh

Spin

S^2

S**2 before annihilation = 1.5638

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3476 0.2337 0.1426 0.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1988 -38.6557 -45.5792 1.7260 0.2667 -0.0859

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