GENERAL INFO

Title: /def2SVP/B3PW91 A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321813
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RB3PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.649010301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -0.2313 0.0000 1.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1049 -35.0703 -43.5252 1.7867 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.649010301 Eh
Zero-point correction 0.151090 Eh
Thermal correction to Energy 0.157639 Eh
Thermal correction to Enthalpy 0.158583 Eh
Thermal correction to Gibbs Free Energy 0.120952 Eh
Sum of electronic and zero-point Energies -347.497920 Eh
Sum of electronic and thermal Energies -347.491372 Eh
Sum of electronic and thermal Enthalpies -347.490428 Eh
Sum of electronic and thermal Free Energies -347.528059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -0.2313 -0.0000 1.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1049 -35.0703 -43.5252 1.7867 -0.0000 -0.0000

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