GENERAL INFO

Title: 000144576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77099
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: -578.915082213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.1526 0.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5191 -79.2807 -87.5219 -0.0004 0.0000 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -578.915082214 Eh
Zero-point correction 0.236631 Eh
Thermal correction to Energy 0.246979 Eh
Thermal correction to Enthalpy 0.247923 Eh
Thermal correction to Gibbs Free Energy 0.200623 Eh
Sum of electronic and zero-point Energies -578.678451 Eh
Sum of electronic and thermal Energies -578.668104 Eh
Sum of electronic and thermal Enthalpies -578.667159 Eh
Sum of electronic and thermal Free Energies -578.714459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1526 0.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5191 -79.2807 -87.5302 0.0000 0.0000 0.0003

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