GENERAL INFO

Title: 000268320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO
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: -1014.42003576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2750 -2.0725 1.5258 4.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0145 -79.6887 -91.1667 3.4337 -1.3183 8.0328

JOB |

Energies

Energy Value Units
SCF Done: -1014.42006264 Eh
Zero-point correction 0.184340 Eh
Thermal correction to Energy 0.196296 Eh
Thermal correction to Enthalpy 0.197240 Eh
Thermal correction to Gibbs Free Energy 0.145723 Eh
Sum of electronic and zero-point Energies -1014.235723 Eh
Sum of electronic and thermal Energies -1014.223767 Eh
Sum of electronic and thermal Enthalpies -1014.222823 Eh
Sum of electronic and thermal Free Energies -1014.274340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 3.8283 1.5431 4.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1888 -91.5506 -90.1677 -10.4134 7.4633 -2.4153

Report data Creative Commons License
This HTML file Creative Commons License