GENERAL INFO

Title: 000285321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O2
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: -1106.67699495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3566 4.9048 -2.7073 7.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1566 -102.1305 -96.4891 4.0349 1.6755 0.7955

JOB |

Energies

Energy Value Units
SCF Done: -1106.67695018 Eh
Zero-point correction 0.198304 Eh
Thermal correction to Energy 0.211490 Eh
Thermal correction to Enthalpy 0.212434 Eh
Thermal correction to Gibbs Free Energy 0.157942 Eh
Sum of electronic and zero-point Energies -1106.478646 Eh
Sum of electronic and thermal Energies -1106.465460 Eh
Sum of electronic and thermal Enthalpies -1106.464516 Eh
Sum of electronic and thermal Free Energies -1106.519008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3211 -5.5846 0.7122 7.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3847 -100.7561 -96.8412 4.5685 -3.5617 2.9560

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