GENERAL INFO

Title: 000037185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 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: -1052.69228197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7354 -0.8209 -2.2065 2.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0555 -94.5686 -90.8086 -4.0317 -1.3893 0.3162

JOB |

Energies

Energy Value Units
SCF Done: -1052.69225852 Eh
Zero-point correction 0.203201 Eh
Thermal correction to Energy 0.217275 Eh
Thermal correction to Enthalpy 0.218219 Eh
Thermal correction to Gibbs Free Energy 0.159915 Eh
Sum of electronic and zero-point Energies -1052.489057 Eh
Sum of electronic and thermal Energies -1052.474983 Eh
Sum of electronic and thermal Enthalpies -1052.474039 Eh
Sum of electronic and thermal Free Energies -1052.532344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6967 -0.9751 2.1556 2.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6835 -93.7470 -90.7629 4.8590 -0.7089 -1.1426

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