GENERAL INFO

Title: 000035420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 2
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: -1090.72592918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7103 1.7201 1.7526 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7332 -93.6780 -95.6842 -1.9380 -9.8204 6.2872

JOB |

Energies

Energy Value Units
SCF Done: -1090.72588272 Eh
Zero-point correction 0.208047 Eh
Thermal correction to Energy 0.223266 Eh
Thermal correction to Enthalpy 0.224210 Eh
Thermal correction to Gibbs Free Energy 0.162560 Eh
Sum of electronic and zero-point Energies -1090.517835 Eh
Sum of electronic and thermal Energies -1090.502617 Eh
Sum of electronic and thermal Enthalpies -1090.501673 Eh
Sum of electronic and thermal Free Energies -1090.563323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7355 -1.9946 -1.4197 2.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3909 -91.8821 -97.4523 4.0802 9.5113 5.6186

Report data Creative Commons License
This HTML file Creative Commons License