GENERAL INFO

Title: 000290606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22ClNO2
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: -1705.62413988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5728 4.2425 -3.3837 5.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2130 -165.7541 -183.7466 -7.5139 0.5359 -2.4572

JOB |

Energies

Energy Value Units
SCF Done: -1705.62410189 Eh
Zero-point correction 0.413884 Eh
Thermal correction to Energy 0.440088 Eh
Thermal correction to Enthalpy 0.441033 Eh
Thermal correction to Gibbs Free Energy 0.354528 Eh
Sum of electronic and zero-point Energies -1705.210218 Eh
Sum of electronic and thermal Energies -1705.184013 Eh
Sum of electronic and thermal Enthalpies -1705.183069 Eh
Sum of electronic and thermal Free Energies -1705.269574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7399 -4.3614 -3.1946 5.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8196 -165.7745 -184.0049 -7.5545 1.2109 2.0266

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