GENERAL INFO

Title: 000045862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1056.00868308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7651 -3.4758 0.7036 3.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6560 -91.8463 -97.8286 1.4093 -0.5179 0.2607

JOB |

Energies

Energy Value Units
SCF Done: -1056.00869770 Eh
Zero-point correction 0.254940 Eh
Thermal correction to Energy 0.269889 Eh
Thermal correction to Enthalpy 0.270833 Eh
Thermal correction to Gibbs Free Energy 0.213221 Eh
Sum of electronic and zero-point Energies -1055.753758 Eh
Sum of electronic and thermal Energies -1055.738808 Eh
Sum of electronic and thermal Enthalpies -1055.737864 Eh
Sum of electronic and thermal Free Energies -1055.795477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1011 -3.6261 -0.0094 3.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0706 -91.1394 -97.4571 -0.2814 -0.4725 1.1235

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