GENERAL INFO

Title: 000178848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 2 O 2
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: -1185.25173104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1164 2.4343 -0.3377 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9435 -104.1638 -109.5426 -18.5290 1.6609 -1.0882

JOB |

Energies

Energy Value Units
SCF Done: -1185.25174642 Eh
Zero-point correction 0.249899 Eh
Thermal correction to Energy 0.268243 Eh
Thermal correction to Enthalpy 0.269187 Eh
Thermal correction to Gibbs Free Energy 0.201437 Eh
Sum of electronic and zero-point Energies -1185.001847 Eh
Sum of electronic and thermal Energies -1184.983503 Eh
Sum of electronic and thermal Enthalpies -1184.982559 Eh
Sum of electronic and thermal Free Energies -1185.050310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3114 2.0963 0.0018 4.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5634 -99.4471 -109.7388 -16.7574 -0.0025 -0.0650

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