GENERAL INFO

Title: /homoconjugation CS-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275153
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H8O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -497.837284377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9061 -0.8251 -3.7726 4.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3602 -53.5085 -69.2218 -1.7958 5.5490 2.8441

JOB |

Energies

Energy Value Units
SCF Done: -497.837284377 Eh
Zero-point correction 0.150219 Eh
Thermal correction to Energy 0.158678 Eh
Thermal correction to Enthalpy 0.159623 Eh
Thermal correction to Gibbs Free Energy 0.116578 Eh
Sum of electronic and zero-point Energies -497.687065 Eh
Sum of electronic and thermal Energies -497.678606 Eh
Sum of electronic and thermal Enthalpies -497.677662 Eh
Sum of electronic and thermal Free Energies -497.720706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9061 -0.8251 -3.7726 4.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3602 -53.5085 -69.2218 -1.7957 5.5490 2.8441

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