GENERAL INFO

Title: 000053772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 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: -1111.31063139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2093 -1.7231 -1.1231 2.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3471 -103.5386 -106.0838 -8.5099 -4.3121 -1.0428

JOB |

Energies

Energy Value Units
SCF Done: -1111.31057332 Eh
Zero-point correction 0.269834 Eh
Thermal correction to Energy 0.286164 Eh
Thermal correction to Enthalpy 0.287108 Eh
Thermal correction to Gibbs Free Energy 0.224317 Eh
Sum of electronic and zero-point Energies -1111.040739 Eh
Sum of electronic and thermal Energies -1111.024410 Eh
Sum of electronic and thermal Enthalpies -1111.023466 Eh
Sum of electronic and thermal Free Energies -1111.086257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2902 1.8937 0.7781 2.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1572 -103.9639 -105.7695 9.8589 2.6599 -1.6906

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