GENERAL INFO

Title: 000034791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1056.01028564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2635 -1.9636 0.3394 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9513 -98.6674 -97.3711 -7.1693 0.2388 -0.3975

JOB |

Energies

Energy Value Units
SCF Done: -1056.01021202 Eh
Zero-point correction 0.255768 Eh
Thermal correction to Energy 0.270797 Eh
Thermal correction to Enthalpy 0.271741 Eh
Thermal correction to Gibbs Free Energy 0.213732 Eh
Sum of electronic and zero-point Energies -1055.754444 Eh
Sum of electronic and thermal Energies -1055.739415 Eh
Sum of electronic and thermal Enthalpies -1055.738471 Eh
Sum of electronic and thermal Free Energies -1055.796480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5098 -1.6417 0.3098 3.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4873 -96.1120 -97.2613 -9.2852 -1.6025 -0.2844

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