GENERAL INFO

Title: 000044367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28792
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: -807.597542052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 0.0682 -0.0033 0.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8473 -104.0504 -130.1236 -0.1719 0.0370 -0.3877

JOB |

Energies

Energy Value Units
SCF Done: -807.597537404 Eh
Zero-point correction 0.277453 Eh
Thermal correction to Energy 0.292267 Eh
Thermal correction to Enthalpy 0.293211 Eh
Thermal correction to Gibbs Free Energy 0.236094 Eh
Sum of electronic and zero-point Energies -807.320085 Eh
Sum of electronic and thermal Energies -807.305270 Eh
Sum of electronic and thermal Enthalpies -807.304326 Eh
Sum of electronic and thermal Free Energies -807.361443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7660 -0.0704 0.0016 0.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9644 -104.0429 -130.1292 0.1863 -0.0050 0.0006

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