GENERAL INFO

Title: /631Gd/CAM_B3LYP A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321689
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
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: -347.814456762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4176 -0.3578 0.0000 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9615 -34.9248 -43.1983 1.5830 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.814456762 Eh
Zero-point correction 0.153770 Eh
Thermal correction to Energy 0.160200 Eh
Thermal correction to Enthalpy 0.161144 Eh
Thermal correction to Gibbs Free Energy 0.123707 Eh
Sum of electronic and zero-point Energies -347.660687 Eh
Sum of electronic and thermal Energies -347.654257 Eh
Sum of electronic and thermal Enthalpies -347.653313 Eh
Sum of electronic and thermal Free Energies -347.690750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4176 -0.3578 -0.0000 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9615 -34.9248 -43.1983 1.5830 -0.0000 0.0000

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