GENERAL INFO

Title: 000036806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 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: -1515.39245639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0892 2.2862 0.4443 4.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2320 -111.5635 -111.4382 2.3830 2.4613 0.2124

JOB |

Energies

Energy Value Units
SCF Done: -1515.39240555 Eh
Zero-point correction 0.245144 Eh
Thermal correction to Energy 0.261749 Eh
Thermal correction to Enthalpy 0.262693 Eh
Thermal correction to Gibbs Free Energy 0.198371 Eh
Sum of electronic and zero-point Energies -1515.147262 Eh
Sum of electronic and thermal Energies -1515.130657 Eh
Sum of electronic and thermal Enthalpies -1515.129713 Eh
Sum of electronic and thermal Free Energies -1515.194034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0769 -2.2936 0.5143 4.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2451 -111.2525 -111.5593 3.2999 -2.6569 -0.1435

Report data Creative Commons License
This HTML file Creative Commons License