GENERAL INFO

Title: /631Gd/PW6B95D3 A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321684
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95D3
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: -348.502147520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 -0.2805 0.0000 1.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4731 -34.5091 -42.8443 1.8365 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.502147520 Eh
Zero-point correction 0.153149 Eh
Thermal correction to Energy 0.159668 Eh
Thermal correction to Enthalpy 0.160612 Eh
Thermal correction to Gibbs Free Energy 0.123032 Eh
Sum of electronic and zero-point Energies -348.348999 Eh
Sum of electronic and thermal Energies -348.342480 Eh
Sum of electronic and thermal Enthalpies -348.341536 Eh
Sum of electronic and thermal Free Energies -348.379115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2035 -0.2805 0.0000 1.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4731 -34.5091 -42.8443 1.8364 0.0000 0.0000

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