GENERAL INFO

Title: 000013258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -578.031368101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5721 -0.2962 0.0004 0.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4142 -75.5475 -94.8281 -0.9963 -0.1728 -0.3240

JOB |

Energies

Energy Value Units
SCF Done: -578.031424693 Eh
Zero-point correction 0.218448 Eh
Thermal correction to Energy 0.229895 Eh
Thermal correction to Enthalpy 0.230839 Eh
Thermal correction to Gibbs Free Energy 0.180947 Eh
Sum of electronic and zero-point Energies -577.812976 Eh
Sum of electronic and thermal Energies -577.801530 Eh
Sum of electronic and thermal Enthalpies -577.800585 Eh
Sum of electronic and thermal Free Energies -577.850478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5835 -0.2734 -0.0003 0.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4025 -75.6348 -94.8368 0.8697 -0.0039 -0.0025

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