GENERAL INFO

Title: 000050530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 Cl 1 N 3 O 1
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: -1666.06415390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1907 3.5244 0.1274 7.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9755 -172.0603 -184.2051 19.7929 7.3475 -12.7963

JOB |

Energies

Energy Value Units
SCF Done: -1666.06414452 Eh
Zero-point correction 0.448958 Eh
Thermal correction to Energy 0.478260 Eh
Thermal correction to Enthalpy 0.479204 Eh
Thermal correction to Gibbs Free Energy 0.382376 Eh
Sum of electronic and zero-point Energies -1665.615186 Eh
Sum of electronic and thermal Energies -1665.585885 Eh
Sum of electronic and thermal Enthalpies -1665.584941 Eh
Sum of electronic and thermal Free Energies -1665.681768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7863 -2.1703 -0.0259 7.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7851 -155.2605 -182.9708 -2.8808 13.3536 -4.6531

Report data Creative Commons License
This HTML file Creative Commons License