GENERAL INFO

Title: 000076620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 O 3
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: -1164.61732511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7414 1.6235 0.1423 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8147 -105.1343 -99.0012 4.5189 2.4655 -3.0000

JOB |

Energies

Energy Value Units
SCF Done: -1164.61732340 Eh
Zero-point correction 0.188250 Eh
Thermal correction to Energy 0.204569 Eh
Thermal correction to Enthalpy 0.205513 Eh
Thermal correction to Gibbs Free Energy 0.139445 Eh
Sum of electronic and zero-point Energies -1164.429073 Eh
Sum of electronic and thermal Energies -1164.412755 Eh
Sum of electronic and thermal Enthalpies -1164.411810 Eh
Sum of electronic and thermal Free Energies -1164.477879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8016 -1.5196 -0.3662 2.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6656 -104.3135 -99.4051 -4.7255 -3.0085 -3.4137

Report data Creative Commons License
This HTML file Creative Commons License