GENERAL INFO

Title: 000037755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -977.515661293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0701 0.6712 -1.3082 2.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5804 -77.4202 -83.8705 -6.5982 -2.7730 0.7167

JOB |

Energies

Energy Value Units
SCF Done: -977.515633782 Eh
Zero-point correction 0.201404 Eh
Thermal correction to Energy 0.213073 Eh
Thermal correction to Enthalpy 0.214017 Eh
Thermal correction to Gibbs Free Energy 0.163812 Eh
Sum of electronic and zero-point Energies -977.314229 Eh
Sum of electronic and thermal Energies -977.302561 Eh
Sum of electronic and thermal Enthalpies -977.301617 Eh
Sum of electronic and thermal Free Energies -977.351821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1039 0.6273 -1.2756 2.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6222 -76.9996 -83.9220 -5.8147 -3.3128 0.7338

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