GENERAL INFO

Title: 000272871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22ClNO4
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: -1779.80728418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0320 0.2109 -0.1336 7.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5603 -192.9169 -175.8369 0.6516 9.3519 -0.7763

JOB |

Energies

Energy Value Units
SCF Done: -1779.80725707 Eh
Zero-point correction 0.409071 Eh
Thermal correction to Energy 0.436558 Eh
Thermal correction to Enthalpy 0.437502 Eh
Thermal correction to Gibbs Free Energy 0.344979 Eh
Sum of electronic and zero-point Energies -1779.398187 Eh
Sum of electronic and thermal Energies -1779.370700 Eh
Sum of electronic and thermal Enthalpies -1779.369755 Eh
Sum of electronic and thermal Free Energies -1779.462278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0144 -0.5195 0.1596 7.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7397 -189.7385 -179.2886 -3.8887 -8.7363 6.7554

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