GENERAL INFO

Title: 000037101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -848.053865427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7218 0.0000 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0607 -113.2626 -133.3630 0.0000 0.8301 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -848.053865955 Eh
Zero-point correction 0.330718 Eh
Thermal correction to Energy 0.346050 Eh
Thermal correction to Enthalpy 0.346994 Eh
Thermal correction to Gibbs Free Energy 0.289447 Eh
Sum of electronic and zero-point Energies -847.723148 Eh
Sum of electronic and thermal Energies -847.707816 Eh
Sum of electronic and thermal Enthalpies -847.706872 Eh
Sum of electronic and thermal Free Energies -847.764419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7218 0.0000 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0639 -113.6038 -133.3598 0.0000 -0.8691 0.0000

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