GENERAL INFO

Title: 000104438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 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: -1054.84621344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6971 -4.6178 -0.1511 4.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7380 -92.2942 -97.4884 9.1441 -0.5257 1.7050

JOB |

Energies

Energy Value Units
SCF Done: -1054.84619240 Eh
Zero-point correction 0.232408 Eh
Thermal correction to Energy 0.246950 Eh
Thermal correction to Enthalpy 0.247894 Eh
Thermal correction to Gibbs Free Energy 0.191550 Eh
Sum of electronic and zero-point Energies -1054.613785 Eh
Sum of electronic and thermal Energies -1054.599242 Eh
Sum of electronic and thermal Enthalpies -1054.598298 Eh
Sum of electronic and thermal Free Energies -1054.654642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5542 4.6696 -0.0854 4.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5525 -92.4047 -97.4752 9.9214 0.4488 -1.5421

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