GENERAL INFO

Title: 000148835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1131.15770133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5649 6.7581 1.5718 7.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4318 -106.9151 -92.3574 13.6581 3.2318 -3.0830

JOB |

Energies

Energy Value Units
SCF Done: -1131.15771285 Eh
Zero-point correction 0.257290 Eh
Thermal correction to Energy 0.274681 Eh
Thermal correction to Enthalpy 0.275625 Eh
Thermal correction to Gibbs Free Energy 0.208910 Eh
Sum of electronic and zero-point Energies -1130.900423 Eh
Sum of electronic and thermal Energies -1130.883032 Eh
Sum of electronic and thermal Enthalpies -1130.882088 Eh
Sum of electronic and thermal Free Energies -1130.948803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6239 6.6383 1.9410 7.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7464 -105.9453 -92.3880 10.9843 3.0439 -3.2131

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