GENERAL INFO

Title: 000260967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12
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: -577.995252426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0844 -0.6853 -0.1719 0.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4485 -79.7393 -88.7690 -3.3039 1.1478 6.2328

JOB |

Energies

Energy Value Units
SCF Done: -577.995272486 Eh
Zero-point correction 0.217780 Eh
Thermal correction to Energy 0.229016 Eh
Thermal correction to Enthalpy 0.229960 Eh
Thermal correction to Gibbs Free Energy 0.180201 Eh
Sum of electronic and zero-point Energies -577.777492 Eh
Sum of electronic and thermal Energies -577.766256 Eh
Sum of electronic and thermal Enthalpies -577.765312 Eh
Sum of electronic and thermal Free Energies -577.815071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 0.7026 0.0794 0.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3124 -76.6902 -91.9647 -2.5953 -1.4706 -1.7655

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