GENERAL INFO

Title: 000180790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 3 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: -1314.28576481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7315 -0.7531 0.8746 2.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7573 -125.0972 -120.5541 -1.8474 10.8659 -0.1874

JOB |

Energies

Energy Value Units
SCF Done: -1314.28577446 Eh
Zero-point correction 0.237563 Eh
Thermal correction to Energy 0.255882 Eh
Thermal correction to Enthalpy 0.256827 Eh
Thermal correction to Gibbs Free Energy 0.188399 Eh
Sum of electronic and zero-point Energies -1314.048211 Eh
Sum of electronic and thermal Energies -1314.029892 Eh
Sum of electronic and thermal Enthalpies -1314.028948 Eh
Sum of electronic and thermal Free Energies -1314.097376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7185 -0.9288 -0.7172 2.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0291 -120.5043 -125.3497 -10.5601 -0.4254 -0.1558

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