GENERAL INFO

Title: 000045486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 2 N 1 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: -1859.29361121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5115 3.1210 -0.1821 4.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0836 -139.9506 -156.1106 -13.3222 1.9499 -0.1222

JOB |

Energies

Energy Value Units
SCF Done: -1859.29357629 Eh
Zero-point correction 0.335588 Eh
Thermal correction to Energy 0.357635 Eh
Thermal correction to Enthalpy 0.358579 Eh
Thermal correction to Gibbs Free Energy 0.280142 Eh
Sum of electronic and zero-point Energies -1858.957988 Eh
Sum of electronic and thermal Energies -1858.935941 Eh
Sum of electronic and thermal Enthalpies -1858.934997 Eh
Sum of electronic and thermal Free Energies -1859.013434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7423 2.8435 0.1331 4.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0717 -137.6103 -156.0640 8.6644 1.6369 0.4054

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