GENERAL INFO

Title: 000052407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1095.30145686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7752 0.1479 5.1220 5.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0746 -100.4659 -106.2235 2.1105 -8.1228 -4.7581

JOB |

Energies

Energy Value Units
SCF Done: -1095.30131506 Eh
Zero-point correction 0.282281 Eh
Thermal correction to Energy 0.299513 Eh
Thermal correction to Enthalpy 0.300458 Eh
Thermal correction to Gibbs Free Energy 0.234321 Eh
Sum of electronic and zero-point Energies -1095.019034 Eh
Sum of electronic and thermal Energies -1095.001802 Eh
Sum of electronic and thermal Enthalpies -1095.000857 Eh
Sum of electronic and thermal Free Energies -1095.066994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0849 -0.9102 4.9229 5.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5528 -98.2504 -106.9615 3.0829 -5.5837 -3.8417

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