GENERAL INFO

Title: 000221149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO3
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: -1205.16985887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7517 2.4349 -2.0108 4.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4615 -103.8223 -108.6662 -22.0434 -2.6737 3.1637

JOB |

Energies

Energy Value Units
SCF Done: -1205.16991642 Eh
Zero-point correction 0.239720 Eh
Thermal correction to Energy 0.257687 Eh
Thermal correction to Enthalpy 0.258631 Eh
Thermal correction to Gibbs Free Energy 0.191166 Eh
Sum of electronic and zero-point Energies -1204.930196 Eh
Sum of electronic and thermal Energies -1204.912229 Eh
Sum of electronic and thermal Enthalpies -1204.911285 Eh
Sum of electronic and thermal Free Energies -1204.978750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0829 -2.1410 -1.8601 4.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6259 -98.3222 -107.8040 -21.7202 3.1955 -4.6131

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