GENERAL INFO

Title: 000235474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO4
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: -1280.31133060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9365 -2.0394 -0.1192 2.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8015 -111.8834 -112.4814 -3.7193 -1.3955 -0.4917

JOB |

Energies

Energy Value Units
SCF Done: -1280.31131541 Eh
Zero-point correction 0.245119 Eh
Thermal correction to Energy 0.263489 Eh
Thermal correction to Enthalpy 0.264433 Eh
Thermal correction to Gibbs Free Energy 0.196346 Eh
Sum of electronic and zero-point Energies -1280.066197 Eh
Sum of electronic and thermal Energies -1280.047827 Eh
Sum of electronic and thermal Enthalpies -1280.046882 Eh
Sum of electronic and thermal Free Energies -1280.114969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6984 -2.2431 0.0780 2.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9660 -111.0972 -112.4377 2.0030 -1.3292 0.2748

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