GENERAL INFO

Title: PR251
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35034
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C7H5
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: -269.515522850 Eh

Spin

S^2

S**2 before annihilation = 0.7706

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6314 0.7956 0.1342 1.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7156 -41.3740 -41.4897 0.2835 0.4666 0.3485

JOB |

Energies

Energy Value Units
SCF Done: -269.515522850 Eh
Zero-point correction 0.090396 Eh
Thermal correction to Energy 0.096371 Eh
Thermal correction to Enthalpy 0.097315 Eh
Thermal correction to Gibbs Free Energy 0.060040 Eh
Sum of electronic and zero-point Energies -269.425127 Eh
Sum of electronic and thermal Energies -269.419152 Eh
Sum of electronic and thermal Enthalpies -269.418208 Eh
Sum of electronic and thermal Free Energies -269.455483 Eh

Spin

S^2

S**2 before annihilation = 0.7706

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6314 0.7956 0.1342 1.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7156 -41.3740 -41.4897 0.2835 0.4666 0.3485

JOB |

Energies

Energy Value Units
SCF Done: -267.906161996 Eh

alpha-alpha T2 = 0.4880574857e-01 E2 = -0.1350485841e+00
alpha-beta T2 = 0.2570984746e+00 E2 = -0.7731786875e+00
beta-beta T2 = 0.4551065843e-01 E2 = -0.1244087260e+00
ANorm 0.1162503713e+01
E2 -0.1032635998e+01
EUMP2 -0.26893879799357e+03
Energy Value Units
HF -267.906162 Eh
MP2 -268.938798 Eh
MP3 -268.9743021 Eh
MP4D -268.9984077 Eh
MP4DQ -268.9676424 Eh
PUHF -267.9309206 Eh
PMP2-0 -268.9617212 Eh
PMP3-0 -268.9936714 Eh
MP4SDQ -268.9811656 Eh
CCSD -268.9933494 Eh
CCSD(T) -269.0531961 Eh

Spin

S^2

S**2 before annihilation = 1.2630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7626 0.7088 0.0786 1.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2095 -41.3024 -41.7857 0.3384 0.2081 0.3415

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