GENERAL INFO

Title: 000038520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24843
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: -807.596098541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4122 0.4909 0.0001 0.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8408 -103.0919 -130.1403 1.6294 0.0009 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -807.596099365 Eh
Zero-point correction 0.277780 Eh
Thermal correction to Energy 0.292406 Eh
Thermal correction to Enthalpy 0.293350 Eh
Thermal correction to Gibbs Free Energy 0.237013 Eh
Sum of electronic and zero-point Energies -807.318319 Eh
Sum of electronic and thermal Energies -807.303694 Eh
Sum of electronic and thermal Enthalpies -807.302749 Eh
Sum of electronic and thermal Free Energies -807.359086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4229 -0.4815 0.0001 0.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8005 -103.1953 -130.1403 1.5682 -0.0008 -0.0011

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