GENERAL INFO

Title: 000131292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 3 O 1
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: -1278.35959102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7208 -5.2564 -0.7406 5.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2463 -118.5125 -122.2829 -15.0917 -4.2420 3.4161

JOB |

Energies

Energy Value Units
SCF Done: -1278.35951177 Eh
Zero-point correction 0.260702 Eh
Thermal correction to Energy 0.277954 Eh
Thermal correction to Enthalpy 0.278898 Eh
Thermal correction to Gibbs Free Energy 0.212721 Eh
Sum of electronic and zero-point Energies -1278.098810 Eh
Sum of electronic and thermal Energies -1278.081558 Eh
Sum of electronic and thermal Enthalpies -1278.080614 Eh
Sum of electronic and thermal Free Energies -1278.146791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2083 -5.0285 0.0938 5.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5572 -112.6212 -123.3944 -14.1065 -0.8786 2.8203

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