GENERAL INFO

Title: 000031617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 5
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: -1322.94496435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6814 -0.7076 3.3611 5.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8129 -158.4639 -169.5011 0.7840 21.0643 16.3229

JOB |

Energies

Energy Value Units
SCF Done: -1322.94500159 Eh
Zero-point correction 0.476335 Eh
Thermal correction to Energy 0.505488 Eh
Thermal correction to Enthalpy 0.506432 Eh
Thermal correction to Gibbs Free Energy 0.410812 Eh
Sum of electronic and zero-point Energies -1322.468667 Eh
Sum of electronic and thermal Energies -1322.439514 Eh
Sum of electronic and thermal Enthalpies -1322.438570 Eh
Sum of electronic and thermal Free Energies -1322.534189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4855 0.7571 3.5541 5.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8739 -152.5452 -178.4682 10.2721 21.1423 7.8122

Report data Creative Commons License
This HTML file Creative Commons License