GENERAL INFO

Title: 000252495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO2
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: -1130.00428961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0103 0.8320 0.0971 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7414 -104.2279 -100.5287 26.1695 0.3357 1.2614

JOB |

Energies

Energy Value Units
SCF Done: -1130.00430202 Eh
Zero-point correction 0.235696 Eh
Thermal correction to Energy 0.252061 Eh
Thermal correction to Enthalpy 0.253005 Eh
Thermal correction to Gibbs Free Energy 0.187945 Eh
Sum of electronic and zero-point Energies -1129.768606 Eh
Sum of electronic and thermal Energies -1129.752241 Eh
Sum of electronic and thermal Enthalpies -1129.751297 Eh
Sum of electronic and thermal Free Energies -1129.816357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8597 1.1273 0.1205 2.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3416 -96.6325 -100.4939 -25.1952 -0.4478 1.3934

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