GENERAL INFO

Title: 000140907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12
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: -615.944383336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4579 0.0003 0.0005 1.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5775 -81.7858 -98.5081 0.0044 -0.0039 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -615.944383336 Eh
Zero-point correction 0.217809 Eh
Thermal correction to Energy 0.231304 Eh
Thermal correction to Enthalpy 0.232248 Eh
Thermal correction to Gibbs Free Energy 0.176820 Eh
Sum of electronic and zero-point Energies -615.726574 Eh
Sum of electronic and thermal Energies -615.713079 Eh
Sum of electronic and thermal Enthalpies -615.712135 Eh
Sum of electronic and thermal Free Energies -615.767563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 0.0003 -0.0005 1.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9033 -81.7859 -98.5081 0.0006 0.0032 0.0010

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