GENERAL INFO

Title: 000114743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 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: -1592.48757323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1485 0.8879 1.8934 4.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9685 -119.6027 -121.4402 3.8151 -13.3488 -0.2005

JOB |

Energies

Energy Value Units
SCF Done: -1592.48757298 Eh
Zero-point correction 0.267033 Eh
Thermal correction to Energy 0.283804 Eh
Thermal correction to Enthalpy 0.284748 Eh
Thermal correction to Gibbs Free Energy 0.220899 Eh
Sum of electronic and zero-point Energies -1592.220540 Eh
Sum of electronic and thermal Energies -1592.203769 Eh
Sum of electronic and thermal Enthalpies -1592.202825 Eh
Sum of electronic and thermal Free Energies -1592.266674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3058 -1.1597 -1.3023 4.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1087 -119.8195 -119.4274 -0.4365 12.1366 0.4984

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