GENERAL INFO

Title: 000112533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 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: -1133.09086004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7159 -1.1568 0.1761 6.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6239 -102.4077 -121.9932 13.4289 -0.8513 -1.5126

JOB |

Energies

Energy Value Units
SCF Done: -1133.09088645 Eh
Zero-point correction 0.272830 Eh
Thermal correction to Energy 0.290118 Eh
Thermal correction to Enthalpy 0.291062 Eh
Thermal correction to Gibbs Free Energy 0.225387 Eh
Sum of electronic and zero-point Energies -1132.818057 Eh
Sum of electronic and thermal Energies -1132.800768 Eh
Sum of electronic and thermal Enthalpies -1132.799824 Eh
Sum of electronic and thermal Free Energies -1132.865500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7605 0.8790 -0.0097 6.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0472 -100.8459 -122.1129 12.5121 -0.1407 0.0712

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