GENERAL INFO

Title: 000013438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10024
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: -578.030468879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3462 0.3384 -0.0001 0.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5194 -74.7130 -94.8542 0.7362 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -578.030474639 Eh
Zero-point correction 0.219072 Eh
Thermal correction to Energy 0.230219 Eh
Thermal correction to Enthalpy 0.231163 Eh
Thermal correction to Gibbs Free Energy 0.182458 Eh
Sum of electronic and zero-point Energies -577.811403 Eh
Sum of electronic and thermal Energies -577.800256 Eh
Sum of electronic and thermal Enthalpies -577.799312 Eh
Sum of electronic and thermal Free Energies -577.848016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3629 0.3204 0.0001 0.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4607 -74.8164 -94.8552 -0.7495 -0.0002 0.0001

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