GENERAL INFO

Title: 000223463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl
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: -1000.51980007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3496 0.0013 0.4271 2.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0482 -83.2566 -101.7141 0.0240 -1.0654 0.0204

JOB |

Energies

Energy Value Units
SCF Done: -1000.51978607 Eh
Zero-point correction 0.224558 Eh
Thermal correction to Energy 0.237799 Eh
Thermal correction to Enthalpy 0.238743 Eh
Thermal correction to Gibbs Free Energy 0.181350 Eh
Sum of electronic and zero-point Energies -1000.295228 Eh
Sum of electronic and thermal Energies -1000.281987 Eh
Sum of electronic and thermal Enthalpies -1000.281043 Eh
Sum of electronic and thermal Free Energies -1000.338436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3577 -0.0001 0.3794 2.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6982 -83.2567 -101.7364 -0.0002 -1.4294 0.0009

Report data Creative Commons License
This HTML file Creative Commons License