GENERAL INFO

Title: 000239340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154028
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: -1280.21066702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3534 -2.2352 5.6121 6.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4983 -111.0625 -118.1413 15.5683 1.8596 -0.1837

JOB |

Energies

Energy Value Units
SCF Done: -1280.21067746 Eh
Zero-point correction 0.244748 Eh
Thermal correction to Energy 0.262913 Eh
Thermal correction to Enthalpy 0.263857 Eh
Thermal correction to Gibbs Free Energy 0.193853 Eh
Sum of electronic and zero-point Energies -1279.965930 Eh
Sum of electronic and thermal Energies -1279.947765 Eh
Sum of electronic and thermal Enthalpies -1279.946820 Eh
Sum of electronic and thermal Free Energies -1280.016824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0449 6.1523 -0.0014 6.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0082 -114.6010 -112.3114 9.9276 -15.7402 -0.8537

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