GENERAL INFO

Title: 000064010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40277
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: -1314.24866425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4302 0.5107 -2.4819 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3697 -119.7043 -126.6219 1.1885 -9.9148 0.4020

JOB |

Energies

Energy Value Units
SCF Done: -1314.24866548 Eh
Zero-point correction 0.234387 Eh
Thermal correction to Energy 0.252308 Eh
Thermal correction to Enthalpy 0.253252 Eh
Thermal correction to Gibbs Free Energy 0.187189 Eh
Sum of electronic and zero-point Energies -1314.014278 Eh
Sum of electronic and thermal Energies -1313.996358 Eh
Sum of electronic and thermal Enthalpies -1313.995414 Eh
Sum of electronic and thermal Free Energies -1314.061476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4059 -0.3664 -2.5211 2.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6570 -119.6995 -125.7263 0.7658 11.0599 -0.0851

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