GENERAL INFO

Title: 000142316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76484
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: -616.009172614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0000 -0.4029 0.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5774 -83.4068 -97.0596 0.0000 0.0452 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -616.009172599 Eh
Zero-point correction 0.224223 Eh
Thermal correction to Energy 0.235155 Eh
Thermal correction to Enthalpy 0.236099 Eh
Thermal correction to Gibbs Free Energy 0.188061 Eh
Sum of electronic and zero-point Energies -615.784949 Eh
Sum of electronic and thermal Energies -615.774018 Eh
Sum of electronic and thermal Enthalpies -615.773074 Eh
Sum of electronic and thermal Free Energies -615.821112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4029 0.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5772 -83.4068 -97.0619 0.0000 0.0087 0.0000

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