GENERAL INFO

Title: 000009159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14
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: -807.571961552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2828 0.6383 0.0000 0.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3909 -102.6285 -130.3351 0.5979 0.0003 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -807.571960338 Eh
Zero-point correction 0.277308 Eh
Thermal correction to Energy 0.291832 Eh
Thermal correction to Enthalpy 0.292776 Eh
Thermal correction to Gibbs Free Energy 0.235985 Eh
Sum of electronic and zero-point Energies -807.294653 Eh
Sum of electronic and thermal Energies -807.280129 Eh
Sum of electronic and thermal Enthalpies -807.279184 Eh
Sum of electronic and thermal Free Energies -807.335975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2823 0.6386 0.0000 0.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3948 -102.6333 -130.3351 -0.5919 0.0003 0.0012

Report data Creative Commons License
This HTML file Creative Commons License