GENERAL INFO

Title: 000149698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1162.00625268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4471 -1.8805 2.9366 3.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1243 -96.7707 -106.0892 13.5638 10.5827 0.1248

JOB |

Energies

Energy Value Units
SCF Done: -1162.00625423 Eh
Zero-point correction 0.211900 Eh
Thermal correction to Energy 0.228076 Eh
Thermal correction to Enthalpy 0.229020 Eh
Thermal correction to Gibbs Free Energy 0.165016 Eh
Sum of electronic and zero-point Energies -1161.794354 Eh
Sum of electronic and thermal Energies -1161.778178 Eh
Sum of electronic and thermal Enthalpies -1161.777234 Eh
Sum of electronic and thermal Free Energies -1161.841238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2547 3.5190 -0.5438 3.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8218 -101.2132 -100.9237 -1.1347 -17.1417 3.3046

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