GENERAL INFO

Title: 000011795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6933
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: -616.066720081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1327 0.1104 0.0000 0.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2134 -86.7825 -92.8525 -2.5716 0.0004 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -616.066717748 Eh
Zero-point correction 0.224164 Eh
Thermal correction to Energy 0.235161 Eh
Thermal correction to Enthalpy 0.236105 Eh
Thermal correction to Gibbs Free Energy 0.186952 Eh
Sum of electronic and zero-point Energies -615.842554 Eh
Sum of electronic and thermal Energies -615.831557 Eh
Sum of electronic and thermal Enthalpies -615.830613 Eh
Sum of electronic and thermal Free Energies -615.879765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1346 -0.1079 0.0000 0.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1273 -86.8746 -92.8530 -2.4485 -0.0003 -0.0026

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