GENERAL INFO

Title: 000042591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 Cl 1 N 1 O 6
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: -1931.26549083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4774 -3.7295 0.9892 6.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3711 -200.7916 -205.6876 13.6839 -4.8985 1.7398

JOB |

Energies

Energy Value Units
SCF Done: -1931.26547599 Eh
Zero-point correction 0.433340 Eh
Thermal correction to Energy 0.465824 Eh
Thermal correction to Enthalpy 0.466769 Eh
Thermal correction to Gibbs Free Energy 0.364308 Eh
Sum of electronic and zero-point Energies -1930.832136 Eh
Sum of electronic and thermal Energies -1930.799652 Eh
Sum of electronic and thermal Enthalpies -1930.798707 Eh
Sum of electronic and thermal Free Energies -1930.901168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6304 3.4534 -1.1230 6.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8213 -201.3488 -206.5292 -12.3404 4.8650 1.8090

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