GENERAL INFO

Title: 000187504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -769.486447265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0464 -98.2960 -126.3873 -0.6203 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -769.486452560 Eh
Zero-point correction 0.268911 Eh
Thermal correction to Energy 0.284077 Eh
Thermal correction to Enthalpy 0.285022 Eh
Thermal correction to Gibbs Free Energy 0.226886 Eh
Sum of electronic and zero-point Energies -769.217541 Eh
Sum of electronic and thermal Energies -769.202375 Eh
Sum of electronic and thermal Enthalpies -769.201431 Eh
Sum of electronic and thermal Free Energies -769.259566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0576 -98.2847 -126.3874 0.5944 -0.0001 0.0005

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