GENERAL INFO

Title: 000201904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO2
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: -1168.05558762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8008 2.3719 -0.6517 2.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6415 -103.8308 -102.8374 8.6924 -1.3167 5.0283

JOB |

Energies

Energy Value Units
SCF Done: -1168.05558732 Eh
Zero-point correction 0.245725 Eh
Thermal correction to Energy 0.260272 Eh
Thermal correction to Enthalpy 0.261216 Eh
Thermal correction to Gibbs Free Energy 0.203191 Eh
Sum of electronic and zero-point Energies -1167.809863 Eh
Sum of electronic and thermal Energies -1167.795315 Eh
Sum of electronic and thermal Enthalpies -1167.794371 Eh
Sum of electronic and thermal Free Energies -1167.852397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 2.3225 0.8107 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1311 -103.1478 -103.5400 -8.5350 -3.4185 -5.4027

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