GENERAL INFO

Title: 000135082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 2 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: -1803.54825670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3704 2.3192 1.7684 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9848 -149.1280 -151.9975 -9.6560 -7.3823 -2.0492

JOB |

Energies

Energy Value Units
SCF Done: -1803.54815801 Eh
Zero-point correction 0.373427 Eh
Thermal correction to Energy 0.394871 Eh
Thermal correction to Enthalpy 0.395815 Eh
Thermal correction to Gibbs Free Energy 0.321792 Eh
Sum of electronic and zero-point Energies -1803.174731 Eh
Sum of electronic and thermal Energies -1803.153287 Eh
Sum of electronic and thermal Enthalpies -1803.152343 Eh
Sum of electronic and thermal Free Energies -1803.226366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7074 -2.2102 1.3819 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8866 -146.2260 -150.7026 -7.3823 5.3579 0.5111

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