GENERAL INFO

Title: /631Gd/B3PW91 A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321591
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: -347.899930314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1546 -0.2510 -0.0000 1.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4102 -34.2765 -42.7565 1.9210 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.899930314 Eh
Zero-point correction 0.151995 Eh
Thermal correction to Energy 0.158549 Eh
Thermal correction to Enthalpy 0.159494 Eh
Thermal correction to Gibbs Free Energy 0.121840 Eh
Sum of electronic and zero-point Energies -347.747935 Eh
Sum of electronic and thermal Energies -347.741381 Eh
Sum of electronic and thermal Enthalpies -347.740437 Eh
Sum of electronic and thermal Free Energies -347.778090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1546 -0.2510 -0.0000 1.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4102 -34.2765 -42.7565 1.9210 -0.0000 -0.0000

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