GENERAL INFO

Title: 000283822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177999
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: -1222.08645834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6413 7.9676 1.7613 8.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9842 -126.6020 -109.9506 12.0853 4.0250 -3.2054

JOB |

Energies

Energy Value Units
SCF Done: -1222.08647294 Eh
Zero-point correction 0.235209 Eh
Thermal correction to Energy 0.252317 Eh
Thermal correction to Enthalpy 0.253261 Eh
Thermal correction to Gibbs Free Energy 0.189677 Eh
Sum of electronic and zero-point Energies -1221.851264 Eh
Sum of electronic and thermal Energies -1221.834156 Eh
Sum of electronic and thermal Enthalpies -1221.833212 Eh
Sum of electronic and thermal Free Energies -1221.896796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4041 -8.4197 0.8354 8.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5059 -127.7791 -109.6585 -9.9522 -0.8266 3.1201

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