GENERAL INFO

Title: 000226574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154239
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: -1222.09751402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4928 2.8212 -0.6551 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1623 -114.6800 -113.2509 20.1184 2.9053 3.2720

JOB |

Energies

Energy Value Units
SCF Done: -1222.09749799 Eh
Zero-point correction 0.234553 Eh
Thermal correction to Energy 0.251709 Eh
Thermal correction to Enthalpy 0.252654 Eh
Thermal correction to Gibbs Free Energy 0.187773 Eh
Sum of electronic and zero-point Energies -1221.862945 Eh
Sum of electronic and thermal Energies -1221.845789 Eh
Sum of electronic and thermal Enthalpies -1221.844844 Eh
Sum of electronic and thermal Free Energies -1221.909725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6628 2.7595 0.7596 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0731 -111.4710 -113.7757 -21.2092 1.2044 -3.0610

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