GENERAL INFO

Title: 000015534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11420
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: -1052.70487191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7482 -1.8041 -3.6115 4.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1552 -81.6723 -95.3135 -5.0475 -3.0466 4.7803

JOB |

Energies

Energy Value Units
SCF Done: -1052.70487367 Eh
Zero-point correction 0.202982 Eh
Thermal correction to Energy 0.217257 Eh
Thermal correction to Enthalpy 0.218201 Eh
Thermal correction to Gibbs Free Energy 0.160114 Eh
Sum of electronic and zero-point Energies -1052.501892 Eh
Sum of electronic and thermal Energies -1052.487617 Eh
Sum of electronic and thermal Enthalpies -1052.486673 Eh
Sum of electronic and thermal Free Energies -1052.544759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1603 -2.5487 -3.0029 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2842 -81.1193 -96.1728 -4.1209 -2.9948 0.9361

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