GENERAL INFO

Title: /wB97XD_def2TZVP A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321754
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -348.025536398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3682 -0.3869 -0.0000 1.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0091 -34.5471 -43.4009 1.6150 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.025536398 Eh
Zero-point correction 0.152642 Eh
Thermal correction to Energy 0.159096 Eh
Thermal correction to Enthalpy 0.160040 Eh
Thermal correction to Gibbs Free Energy 0.122590 Eh
Sum of electronic and zero-point Energies -347.872894 Eh
Sum of electronic and thermal Energies -347.866441 Eh
Sum of electronic and thermal Enthalpies -347.865496 Eh
Sum of electronic and thermal Free Energies -347.902947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3682 -0.3869 -0.0000 1.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0091 -34.5471 -43.4009 1.6150 0.0000 -0.0000

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