GENERAL INFO

Title: 000292216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO4
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: -1247.78564089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9573 0.0251 0.9033 1.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1220 -169.2092 -161.9376 2.2225 -7.5794 4.6102

JOB |

Energies

Energy Value Units
SCF Done: -1247.78562925 Eh
Zero-point correction 0.478515 Eh
Thermal correction to Energy 0.502863 Eh
Thermal correction to Enthalpy 0.503807 Eh
Thermal correction to Gibbs Free Energy 0.425451 Eh
Sum of electronic and zero-point Energies -1247.307115 Eh
Sum of electronic and thermal Energies -1247.282767 Eh
Sum of electronic and thermal Enthalpies -1247.281823 Eh
Sum of electronic and thermal Free Energies -1247.360179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9616 -0.0054 0.8993 1.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2298 -169.5261 -161.4852 2.5946 -7.5252 4.2981

Report data Creative Commons License
This HTML file Creative Commons License