GENERAL INFO

Title: 000060058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37388
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: -1185.27467572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9364 -2.9523 4.9842 9.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8248 -108.2537 -110.6911 -7.8151 5.8351 5.0615

JOB |

Energies

Energy Value Units
SCF Done: -1185.27471201 Eh
Zero-point correction 0.250952 Eh
Thermal correction to Energy 0.268133 Eh
Thermal correction to Enthalpy 0.269077 Eh
Thermal correction to Gibbs Free Energy 0.204580 Eh
Sum of electronic and zero-point Energies -1185.023760 Eh
Sum of electronic and thermal Energies -1185.006579 Eh
Sum of electronic and thermal Enthalpies -1185.005635 Eh
Sum of electronic and thermal Free Energies -1185.070132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6071 -3.7830 4.8683 9.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8400 -107.7055 -110.6739 -8.8626 6.7978 5.1930

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