GENERAL INFO

Title: 000017039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1052.69847693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2076 -1.0894 -1.7799 2.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5807 -84.6804 -94.4615 0.6911 -7.3440 1.7433

JOB |

Energies

Energy Value Units
SCF Done: -1052.69846407 Eh
Zero-point correction 0.200843 Eh
Thermal correction to Energy 0.216259 Eh
Thermal correction to Enthalpy 0.217203 Eh
Thermal correction to Gibbs Free Energy 0.155897 Eh
Sum of electronic and zero-point Energies -1052.497621 Eh
Sum of electronic and thermal Energies -1052.482206 Eh
Sum of electronic and thermal Enthalpies -1052.481261 Eh
Sum of electronic and thermal Free Energies -1052.542567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1268 -1.1662 -1.7383 2.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5815 -84.1731 -94.5453 -1.1303 -6.8142 2.2402

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