GENERAL INFO

Title: PR385
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34961
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H5
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: -307.671594478 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6289 -1.0660 0.0000 1.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5642 -36.6526 -50.5190 -1.4934 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -307.671594478 Eh
Zero-point correction 0.097581 Eh
Thermal correction to Energy 0.103891 Eh
Thermal correction to Enthalpy 0.104835 Eh
Thermal correction to Gibbs Free Energy 0.066602 Eh
Sum of electronic and zero-point Energies -307.574013 Eh
Sum of electronic and thermal Energies -307.567703 Eh
Sum of electronic and thermal Enthalpies -307.566760 Eh
Sum of electronic and thermal Free Energies -307.604993 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6289 -1.0660 0.0000 1.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5642 -36.6526 -50.5190 -1.4934 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -305.841243111 Eh

alpha-alpha T2 = 0.5659145839e-01 E2 = -0.1547650005e+00
alpha-beta T2 = 0.2825575796e+00 E2 = -0.8589975020e+00
beta-beta T2 = 0.5238447511e-01 E2 = -0.1424891717e+00
ANorm 0.1179632787e+01
E2 -0.1156251674e+01
EUMP2 -0.30699749478512e+03
Energy Value Units
HF -305.8412431 Eh
MP2 -306.9974948 Eh
MP3 -307.0372436 Eh
MP4D -307.0630368 Eh
MP4DQ -307.0279428 Eh
PUHF -305.8895649 Eh
PMP2-0 -307.0424608 Eh
PMP3-0 -307.075595 Eh
MP4SDQ -307.0461236 Eh
CCSD -307.064415 Eh
CCSD(T) -307.1352538 Eh

Spin

S^2

S**2 before annihilation = 1.5212

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5523 -0.9658 0.0000 1.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9105 -37.1880 -50.6951 -1.3442 0.0000 0.0000

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