GENERAL INFO

Title: 000044413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 Cl 1 N 1 O 4
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: -1857.10300984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3108 1.6111 2.5430 4.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9443 -203.0577 -189.4695 -6.6457 -9.1889 -8.0202

JOB |

Energies

Energy Value Units
SCF Done: -1857.10291877 Eh
Zero-point correction 0.441319 Eh
Thermal correction to Energy 0.471053 Eh
Thermal correction to Enthalpy 0.471997 Eh
Thermal correction to Gibbs Free Energy 0.378024 Eh
Sum of electronic and zero-point Energies -1856.661599 Eh
Sum of electronic and thermal Energies -1856.631866 Eh
Sum of electronic and thermal Enthalpies -1856.630922 Eh
Sum of electronic and thermal Free Energies -1856.724895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4318 1.3318 -2.5444 4.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6829 -201.3595 -192.3052 5.3614 -9.9781 9.6301

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