GENERAL INFO

Title: 000127609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1132.30933298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1929 1.7639 0.6891 4.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8589 -101.0022 -96.3748 1.0243 3.2427 1.8287

JOB |

Energies

Energy Value Units
SCF Done: -1132.30929744 Eh
Zero-point correction 0.278976 Eh
Thermal correction to Energy 0.296692 Eh
Thermal correction to Enthalpy 0.297636 Eh
Thermal correction to Gibbs Free Energy 0.228168 Eh
Sum of electronic and zero-point Energies -1132.030321 Eh
Sum of electronic and thermal Energies -1132.012606 Eh
Sum of electronic and thermal Enthalpies -1132.011662 Eh
Sum of electronic and thermal Free Energies -1132.081129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1906 -1.7975 -0.6136 4.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3736 -101.3318 -95.5615 -0.0859 -2.0305 1.1697

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