GENERAL INFO

Title: 000071071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46547
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: -807.572773455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 -0.6699 -0.0001 0.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6384 -102.0687 -130.2919 0.8648 0.0014 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -807.572764962 Eh
Zero-point correction 0.277751 Eh
Thermal correction to Energy 0.292315 Eh
Thermal correction to Enthalpy 0.293259 Eh
Thermal correction to Gibbs Free Energy 0.236286 Eh
Sum of electronic and zero-point Energies -807.295014 Eh
Sum of electronic and thermal Energies -807.280450 Eh
Sum of electronic and thermal Enthalpies -807.279506 Eh
Sum of electronic and thermal Free Energies -807.336479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1561 -0.6688 0.0001 0.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6478 -102.0686 -130.2916 -0.8442 0.0014 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License