GENERAL INFO

Title: 000279791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN2O
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: -916.246411599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4363 1.2492 -1.2500 3.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6830 -74.7827 -72.2059 -8.1143 -0.2951 0.4600

JOB |

Energies

Energy Value Units
SCF Done: -916.246432796 Eh
Zero-point correction 0.155337 Eh
Thermal correction to Energy 0.164939 Eh
Thermal correction to Enthalpy 0.165883 Eh
Thermal correction to Gibbs Free Energy 0.120410 Eh
Sum of electronic and zero-point Energies -916.091096 Eh
Sum of electronic and thermal Energies -916.081494 Eh
Sum of electronic and thermal Enthalpies -916.080550 Eh
Sum of electronic and thermal Free Energies -916.126023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4862 1.5225 0.6793 3.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9203 -73.8605 -72.1851 6.9391 -3.3749 0.8773

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