GENERAL INFO

Title: 000188691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 O 3
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: -1261.57279254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8080 7.1608 0.1840 7.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8547 -124.9484 -106.6065 -16.0223 -2.9579 3.3566

JOB |

Energies

Energy Value Units
SCF Done: -1261.57280797 Eh
Zero-point correction 0.277042 Eh
Thermal correction to Energy 0.296802 Eh
Thermal correction to Enthalpy 0.297746 Eh
Thermal correction to Gibbs Free Energy 0.226085 Eh
Sum of electronic and zero-point Energies -1261.295766 Eh
Sum of electronic and thermal Energies -1261.276006 Eh
Sum of electronic and thermal Enthalpies -1261.275062 Eh
Sum of electronic and thermal Free Energies -1261.346723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2219 6.0606 -0.1619 7.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6825 -127.7380 -106.4538 -9.9005 -4.6645 0.0153

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