GENERAL INFO

Title: 000265932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O
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: -1110.11718591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9872 -1.9258 -0.1445 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2728 -90.5692 -105.0087 -2.9773 4.7449 -0.2272

JOB |

Energies

Energy Value Units
SCF Done: -1110.11717154 Eh
Zero-point correction 0.250116 Eh
Thermal correction to Energy 0.266022 Eh
Thermal correction to Enthalpy 0.266966 Eh
Thermal correction to Gibbs Free Energy 0.202761 Eh
Sum of electronic and zero-point Energies -1109.867056 Eh
Sum of electronic and thermal Energies -1109.851150 Eh
Sum of electronic and thermal Enthalpies -1109.850205 Eh
Sum of electronic and thermal Free Energies -1109.914410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9813 1.8686 0.4983 2.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8600 -91.0133 -104.3501 4.9215 -4.0230 1.9644

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