GENERAL INFO

Title: 000017321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11798
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: -578.031493830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6504 -0.1247 0.0022 0.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7329 -75.8487 -94.8196 -0.4437 0.0113 -0.4845

JOB |

Energies

Energy Value Units
SCF Done: -578.031496108 Eh
Zero-point correction 0.218403 Eh
Thermal correction to Energy 0.229858 Eh
Thermal correction to Enthalpy 0.230802 Eh
Thermal correction to Gibbs Free Energy 0.180947 Eh
Sum of electronic and zero-point Energies -577.813093 Eh
Sum of electronic and thermal Energies -577.801638 Eh
Sum of electronic and thermal Enthalpies -577.800694 Eh
Sum of electronic and thermal Free Energies -577.850550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6506 -0.1237 0.0009 0.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8216 -75.8387 -94.8320 0.4275 0.0002 0.0032

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