GENERAL INFO

Title: 000290145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21Cl2NO
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: -2089.83375624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4069 -0.8067 1.6545 3.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9894 -185.9140 -184.7465 2.0748 -5.0413 0.8130

JOB |

Energies

Energy Value Units
SCF Done: -2089.83368081 Eh
Zero-point correction 0.400209 Eh
Thermal correction to Energy 0.426965 Eh
Thermal correction to Enthalpy 0.427910 Eh
Thermal correction to Gibbs Free Energy 0.339248 Eh
Sum of electronic and zero-point Energies -2089.433472 Eh
Sum of electronic and thermal Energies -2089.406715 Eh
Sum of electronic and thermal Enthalpies -2089.405771 Eh
Sum of electronic and thermal Free Energies -2089.494433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1822 1.2590 1.6829 3.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7462 -186.6596 -185.7907 2.9995 4.9332 -1.3743

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