GENERAL INFO

Title: 000246657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN2O2
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: -1222.11197118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5129 5.8701 1.5967 9.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7515 -103.8848 -109.6014 6.1527 6.3823 -1.9507

JOB |

Energies

Energy Value Units
SCF Done: -1222.11200897 Eh
Zero-point correction 0.235007 Eh
Thermal correction to Energy 0.252419 Eh
Thermal correction to Enthalpy 0.253364 Eh
Thermal correction to Gibbs Free Energy 0.188236 Eh
Sum of electronic and zero-point Energies -1221.877002 Eh
Sum of electronic and thermal Energies -1221.859590 Eh
Sum of electronic and thermal Enthalpies -1221.858645 Eh
Sum of electronic and thermal Free Energies -1221.923773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2607 4.9003 -1.0963 9.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3929 -102.1236 -108.7947 0.1835 4.1701 0.6561

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