GENERAL INFO

Title: 000145180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -541.054136496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1978 -0.3805 0.0003 0.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8180 -81.5026 -75.9449 -1.9183 -0.0328 0.0312

JOB |

Energies

Energy Value Units
SCF Done: -541.054119870 Eh
Zero-point correction 0.229891 Eh
Thermal correction to Energy 0.242569 Eh
Thermal correction to Enthalpy 0.243513 Eh
Thermal correction to Gibbs Free Energy 0.191830 Eh
Sum of electronic and zero-point Energies -540.824228 Eh
Sum of electronic and thermal Energies -540.811551 Eh
Sum of electronic and thermal Enthalpies -540.810607 Eh
Sum of electronic and thermal Free Energies -540.862290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.4274 -0.0005 0.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8203 -82.4310 -75.9432 -0.0121 0.0005 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License