GENERAL INFO

Title: 000188070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 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: -1779.74139656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6390 0.3763 5.3034 5.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5418 -172.1654 -200.4300 5.8271 -3.4766 5.6617

JOB |

Energies

Energy Value Units
SCF Done: -1779.74149935 Eh
Zero-point correction 0.404391 Eh
Thermal correction to Energy 0.433801 Eh
Thermal correction to Enthalpy 0.434745 Eh
Thermal correction to Gibbs Free Energy 0.341377 Eh
Sum of electronic and zero-point Energies -1779.337109 Eh
Sum of electronic and thermal Energies -1779.307698 Eh
Sum of electronic and thermal Enthalpies -1779.306754 Eh
Sum of electronic and thermal Free Energies -1779.400123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9962 -0.4906 -5.1006 5.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0288 -170.7729 -201.5837 1.4629 -4.6905 -5.6514

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