GENERAL INFO

Title: 000039586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26174
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: -1057.18302134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4090 -1.5044 0.6334 2.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2298 -109.2105 -90.5779 -8.6569 3.2945 -7.2446

JOB |

Energies

Energy Value Units
SCF Done: -1057.18300679 Eh
Zero-point correction 0.276732 Eh
Thermal correction to Energy 0.293271 Eh
Thermal correction to Enthalpy 0.294215 Eh
Thermal correction to Gibbs Free Energy 0.228930 Eh
Sum of electronic and zero-point Energies -1056.906275 Eh
Sum of electronic and thermal Energies -1056.889736 Eh
Sum of electronic and thermal Enthalpies -1056.888792 Eh
Sum of electronic and thermal Free Energies -1056.954076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7705 1.0787 0.5947 2.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3585 -100.7109 -92.9995 -9.5429 -0.0414 8.8135

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