GENERAL INFO

Title: 000216685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H25ClN2O2
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: -1838.09760723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1752 -1.3307 0.3037 1.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3586 -196.0632 -211.4956 -21.4824 2.3451 1.7274

JOB |

Energies

Energy Value Units
SCF Done: -1838.09756926 Eh
Zero-point correction 0.462247 Eh
Thermal correction to Energy 0.491408 Eh
Thermal correction to Enthalpy 0.492352 Eh
Thermal correction to Gibbs Free Energy 0.398448 Eh
Sum of electronic and zero-point Energies -1837.635322 Eh
Sum of electronic and thermal Energies -1837.606161 Eh
Sum of electronic and thermal Enthalpies -1837.605217 Eh
Sum of electronic and thermal Free Energies -1837.699121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1394 1.2907 0.4554 1.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8747 -193.7467 -212.1199 -20.5159 -4.1595 -0.5526

Report data Creative Commons License
This HTML file Creative Commons License