GENERAL INFO

Title: 000034232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21424
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: -807.535543653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6477 -0.1906 0.0012 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6293 -101.5425 -130.4078 4.2119 0.0096 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -807.535543991 Eh
Zero-point correction 0.276499 Eh
Thermal correction to Energy 0.291438 Eh
Thermal correction to Enthalpy 0.292382 Eh
Thermal correction to Gibbs Free Energy 0.234809 Eh
Sum of electronic and zero-point Energies -807.259045 Eh
Sum of electronic and thermal Energies -807.244106 Eh
Sum of electronic and thermal Enthalpies -807.243162 Eh
Sum of electronic and thermal Free Energies -807.300735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6417 0.2616 0.0006 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6401 -101.7566 -130.4075 4.2787 0.0006 -0.0122

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