GENERAL INFO

Title: 000279985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16ClNO2
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: -1054.97819382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6625 0.7049 0.6680 4.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5236 -93.2998 -89.8787 -1.3124 1.9653 -0.6662

JOB |

Energies

Energy Value Units
SCF Done: -1054.97811257 Eh
Zero-point correction 0.246811 Eh
Thermal correction to Energy 0.261028 Eh
Thermal correction to Enthalpy 0.261972 Eh
Thermal correction to Gibbs Free Energy 0.206741 Eh
Sum of electronic and zero-point Energies -1054.731302 Eh
Sum of electronic and thermal Energies -1054.717085 Eh
Sum of electronic and thermal Enthalpies -1054.716141 Eh
Sum of electronic and thermal Free Energies -1054.771372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7176 -0.1082 -0.6439 4.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4382 -93.5870 -89.9404 3.0240 -1.7708 -0.6127

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