GENERAL INFO

Title: 000101112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 1 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: -1013.69013342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4596 0.5301 2.2795 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6789 -73.4351 -85.7236 -0.1247 -4.7873 -3.2042

JOB |

Energies

Energy Value Units
SCF Done: -1013.69015018 Eh
Zero-point correction 0.188502 Eh
Thermal correction to Energy 0.202557 Eh
Thermal correction to Enthalpy 0.203501 Eh
Thermal correction to Gibbs Free Energy 0.145811 Eh
Sum of electronic and zero-point Energies -1013.501648 Eh
Sum of electronic and thermal Energies -1013.487593 Eh
Sum of electronic and thermal Enthalpies -1013.486649 Eh
Sum of electronic and thermal Free Energies -1013.544339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1336 -1.0578 2.1332 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7873 -74.4219 -84.4617 0.2599 -6.0993 4.1321

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