GENERAL INFO

Title: 000056964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36168
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: -807.578089286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6076 0.5010 -0.0021 0.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1695 -101.6692 -130.2542 1.9686 -0.1041 0.1774

JOB |

Energies

Energy Value Units
SCF Done: -807.578088530 Eh
Zero-point correction 0.276648 Eh
Thermal correction to Energy 0.291648 Eh
Thermal correction to Enthalpy 0.292592 Eh
Thermal correction to Gibbs Free Energy 0.234915 Eh
Sum of electronic and zero-point Energies -807.301441 Eh
Sum of electronic and thermal Energies -807.286441 Eh
Sum of electronic and thermal Enthalpies -807.285497 Eh
Sum of electronic and thermal Free Energies -807.343174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6195 -0.4861 0.0029 0.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1069 -101.8011 -130.2560 -1.9409 0.0054 0.0017

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