GENERAL INFO

Title: 000234789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137937
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: -1129.86357126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 -0.0016 -0.0159 2.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0334 -83.1917 -106.5713 0.0516 -0.0803 -11.3318

JOB |

Energies

Energy Value Units
SCF Done: -1129.86357261 Eh
Zero-point correction 0.235754 Eh
Thermal correction to Energy 0.251293 Eh
Thermal correction to Enthalpy 0.252237 Eh
Thermal correction to Gibbs Free Energy 0.190652 Eh
Sum of electronic and zero-point Energies -1129.627819 Eh
Sum of electronic and thermal Energies -1129.612279 Eh
Sum of electronic and thermal Enthalpies -1129.611335 Eh
Sum of electronic and thermal Free Energies -1129.672921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 -0.0009 -0.0014 2.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9357 -83.1054 -106.6572 0.0063 -0.0001 -11.2423

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