GENERAL INFO

Title: 000049954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 2 N 2 O 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: -1915.78558313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3177 0.1070 -2.8477 3.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7779 -163.4938 -160.8560 -8.6359 -12.7006 -2.8314

JOB |

Energies

Energy Value Units
SCF Done: -1915.78560095 Eh
Zero-point correction 0.370613 Eh
Thermal correction to Energy 0.396741 Eh
Thermal correction to Enthalpy 0.397685 Eh
Thermal correction to Gibbs Free Energy 0.308114 Eh
Sum of electronic and zero-point Energies -1915.414988 Eh
Sum of electronic and thermal Energies -1915.388860 Eh
Sum of electronic and thermal Enthalpies -1915.387916 Eh
Sum of electronic and thermal Free Energies -1915.477487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2770 0.0555 -2.8821 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1485 -163.6087 -161.6233 -9.9480 10.9510 2.6549

Report data Creative Commons License
This HTML file Creative Commons License