GENERAL INFO

Title: 000129050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1315.44486155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2043 -2.2541 -0.4620 2.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5941 -113.3295 -126.4208 14.3984 -8.1199 -10.7757

JOB |

Energies

Energy Value Units
SCF Done: -1315.44486149 Eh
Zero-point correction 0.257811 Eh
Thermal correction to Energy 0.276515 Eh
Thermal correction to Enthalpy 0.277459 Eh
Thermal correction to Gibbs Free Energy 0.206145 Eh
Sum of electronic and zero-point Energies -1315.187051 Eh
Sum of electronic and thermal Energies -1315.168347 Eh
Sum of electronic and thermal Enthalpies -1315.167402 Eh
Sum of electronic and thermal Free Energies -1315.238717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3531 2.1915 -0.6408 2.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1805 -109.0822 -128.1983 13.1892 6.4716 9.7709

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