GENERAL INFO

Title: 000184200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 2 N 1 O 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: -1860.20636085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4833 -1.0350 -0.1498 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4508 -155.3984 -173.5928 -3.5781 5.9824 10.3529

JOB |

Energies

Energy Value Units
SCF Done: -1860.20623774 Eh
Zero-point correction 0.336864 Eh
Thermal correction to Energy 0.361571 Eh
Thermal correction to Enthalpy 0.362516 Eh
Thermal correction to Gibbs Free Energy 0.276291 Eh
Sum of electronic and zero-point Energies -1859.869374 Eh
Sum of electronic and thermal Energies -1859.844666 Eh
Sum of electronic and thermal Enthalpies -1859.843722 Eh
Sum of electronic and thermal Free Energies -1859.929947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2774 0.6009 1.1410 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4314 -167.9125 -155.4509 10.5165 -7.4672 8.8712

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