GENERAL INFO

Title: 000070824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14
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: -579.162743097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.1715 0.0005 0.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6164 -89.6340 -81.8746 0.0050 3.8504 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -579.162671239 Eh
Zero-point correction 0.239555 Eh
Thermal correction to Energy 0.251813 Eh
Thermal correction to Enthalpy 0.252757 Eh
Thermal correction to Gibbs Free Energy 0.199189 Eh
Sum of electronic and zero-point Energies -578.923116 Eh
Sum of electronic and thermal Energies -578.910858 Eh
Sum of electronic and thermal Enthalpies -578.909914 Eh
Sum of electronic and thermal Free Energies -578.963482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0024 0.1716 0.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0720 -81.4214 -89.6408 -3.7791 -0.0405 0.0752

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