GENERAL INFO

Title: 000019771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2
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: -1073.02712669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8922 1.8118 -0.0602 2.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2816 -88.3980 -104.1022 2.8294 -1.5193 -1.8843

JOB |

Energies

Energy Value Units
SCF Done: -1073.02712001 Eh
Zero-point correction 0.253090 Eh
Thermal correction to Energy 0.267272 Eh
Thermal correction to Enthalpy 0.268216 Eh
Thermal correction to Gibbs Free Energy 0.212746 Eh
Sum of electronic and zero-point Energies -1072.774030 Eh
Sum of electronic and thermal Energies -1072.759848 Eh
Sum of electronic and thermal Enthalpies -1072.758904 Eh
Sum of electronic and thermal Free Energies -1072.814374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9214 1.7980 -0.0309 2.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9467 -88.1677 -104.1602 2.1304 -1.4342 -1.6617

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