GENERAL INFO

Title: 000053924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 1
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: -1032.81759269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8912 1.0573 -2.5936 2.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7572 -89.9457 -92.9767 0.1073 -7.2518 0.4646

JOB |

Energies

Energy Value Units
SCF Done: -1032.81764050 Eh
Zero-point correction 0.214200 Eh
Thermal correction to Energy 0.228776 Eh
Thermal correction to Enthalpy 0.229721 Eh
Thermal correction to Gibbs Free Energy 0.171822 Eh
Sum of electronic and zero-point Energies -1032.603441 Eh
Sum of electronic and thermal Energies -1032.588864 Eh
Sum of electronic and thermal Enthalpies -1032.587920 Eh
Sum of electronic and thermal Free Energies -1032.645819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7403 -0.6461 -2.7699 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6295 -89.2742 -94.0554 -2.7181 6.5344 -0.1271

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