GENERAL INFO

Title: 000213377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO4
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: -1318.23662953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7863 2.1312 3.0730 3.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0726 -122.7202 -113.0210 3.1545 -4.7590 -7.1657

JOB |

Energies

Energy Value Units
SCF Done: -1318.23660865 Eh
Zero-point correction 0.247709 Eh
Thermal correction to Energy 0.267399 Eh
Thermal correction to Enthalpy 0.268343 Eh
Thermal correction to Gibbs Free Energy 0.195861 Eh
Sum of electronic and zero-point Energies -1317.988900 Eh
Sum of electronic and thermal Energies -1317.969210 Eh
Sum of electronic and thermal Enthalpies -1317.968266 Eh
Sum of electronic and thermal Free Energies -1318.040747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1726 -2.4324 2.7045 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9185 -120.4820 -109.1173 7.0134 4.8979 6.4162

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