GENERAL INFO

Title: 000097565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1125.13380178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7680 0.4276 0.3679 4.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0425 -108.9181 -91.3189 1.0802 -1.3491 -0.4944

JOB |

Energies

Energy Value Units
SCF Done: -1125.13377978 Eh
Zero-point correction 0.229995 Eh
Thermal correction to Energy 0.245510 Eh
Thermal correction to Enthalpy 0.246454 Eh
Thermal correction to Gibbs Free Energy 0.183501 Eh
Sum of electronic and zero-point Energies -1124.903785 Eh
Sum of electronic and thermal Energies -1124.888270 Eh
Sum of electronic and thermal Enthalpies -1124.887325 Eh
Sum of electronic and thermal Free Energies -1124.950279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7804 0.2060 0.3997 4.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7176 -108.9880 -91.3267 0.9833 -1.2398 0.3236

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