GENERAL INFO

Title: 000208943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 1 O 1
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: -1057.20284093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0454 -0.4921 0.5696 1.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4685 -94.9642 -96.4636 0.3701 -8.3248 9.6634

JOB |

Energies

Energy Value Units
SCF Done: -1057.20277064 Eh
Zero-point correction 0.275562 Eh
Thermal correction to Energy 0.292278 Eh
Thermal correction to Enthalpy 0.293222 Eh
Thermal correction to Gibbs Free Energy 0.229538 Eh
Sum of electronic and zero-point Energies -1056.927209 Eh
Sum of electronic and thermal Energies -1056.910493 Eh
Sum of electronic and thermal Enthalpies -1056.909549 Eh
Sum of electronic and thermal Free Energies -1056.973233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0244 0.3574 0.6942 1.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4660 -90.9554 -100.0678 -1.0544 7.4833 -8.5044

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