GENERAL INFO

Title: 000019894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 3 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: -1198.85705853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0190 2.9598 0.1242 3.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0854 -107.0216 -106.7020 -26.1107 -1.2617 0.2132

JOB |

Energies

Energy Value Units
SCF Done: -1198.85705055 Eh
Zero-point correction 0.193474 Eh
Thermal correction to Energy 0.210282 Eh
Thermal correction to Enthalpy 0.211226 Eh
Thermal correction to Gibbs Free Energy 0.146135 Eh
Sum of electronic and zero-point Energies -1198.663577 Eh
Sum of electronic and thermal Energies -1198.646768 Eh
Sum of electronic and thermal Enthalpies -1198.645824 Eh
Sum of electronic and thermal Free Energies -1198.710916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2009 2.8302 0.0043 3.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6535 -104.7341 -106.7240 26.6030 -0.0007 -0.0510

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