GENERAL INFO

Title: 000046022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.57583549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9704 -3.2047 -0.3648 8.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4607 -86.0883 -96.6600 3.9312 3.3201 0.0510

JOB |

Energies

Energy Value Units
SCF Done: -1147.57578650 Eh
Zero-point correction 0.259973 Eh
Thermal correction to Energy 0.277176 Eh
Thermal correction to Enthalpy 0.278121 Eh
Thermal correction to Gibbs Free Energy 0.214063 Eh
Sum of electronic and zero-point Energies -1147.315813 Eh
Sum of electronic and thermal Energies -1147.298610 Eh
Sum of electronic and thermal Enthalpies -1147.297666 Eh
Sum of electronic and thermal Free Energies -1147.361724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4106 -3.6279 0.0011 9.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9895 -85.3368 -96.8082 -3.2122 0.0050 -0.0073

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