GENERAL INFO

Title: 000162140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1277.39872615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -2.5932 -1.0782 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3512 -108.4602 -120.3764 -19.0232 2.9645 -3.1178

JOB |

Energies

Energy Value Units
SCF Done: -1277.39873429 Eh
Zero-point correction 0.251607 Eh
Thermal correction to Energy 0.270389 Eh
Thermal correction to Enthalpy 0.271333 Eh
Thermal correction to Gibbs Free Energy 0.202829 Eh
Sum of electronic and zero-point Energies -1277.147127 Eh
Sum of electronic and thermal Energies -1277.128345 Eh
Sum of electronic and thermal Enthalpies -1277.127401 Eh
Sum of electronic and thermal Free Energies -1277.195906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0731 2.5403 1.1956 2.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3446 -107.9721 -120.3579 19.6740 -1.6927 -2.3992

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