GENERAL INFO

Title: 000095304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1
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: -999.312948938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4608 -0.2602 -0.0030 2.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6991 -80.3753 -102.5621 -1.7613 0.0024 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -999.312957079 Eh
Zero-point correction 0.201562 Eh
Thermal correction to Energy 0.214280 Eh
Thermal correction to Enthalpy 0.215224 Eh
Thermal correction to Gibbs Free Energy 0.160199 Eh
Sum of electronic and zero-point Energies -999.111396 Eh
Sum of electronic and thermal Energies -999.098677 Eh
Sum of electronic and thermal Enthalpies -999.097733 Eh
Sum of electronic and thermal Free Energies -999.152758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4645 0.2217 0.0013 2.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2022 -80.3157 -102.5620 1.2932 -0.0029 0.0025

Report data Creative Commons License
This HTML file Creative Commons License