GENERAL INFO

Title: 000133425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68362
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: -807.587040069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 0.4134 -0.0013 0.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9365 -102.2819 -130.1322 -1.1769 -0.0028 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -807.586967163 Eh
Zero-point correction 0.278158 Eh
Thermal correction to Energy 0.291784 Eh
Thermal correction to Enthalpy 0.292728 Eh
Thermal correction to Gibbs Free Energy 0.238657 Eh
Sum of electronic and zero-point Energies -807.308809 Eh
Sum of electronic and thermal Energies -807.295183 Eh
Sum of electronic and thermal Enthalpies -807.294239 Eh
Sum of electronic and thermal Free Energies -807.348311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4414 0.3686 0.0013 0.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7330 -102.5600 -130.1280 1.1869 -0.0028 0.0009

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