GENERAL INFO

Title: 000013980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 3
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: -1150.75758556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0671 0.1061 1.6060 1.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0983 -147.4040 -163.4386 -1.2822 -6.4262 6.3229

JOB |

Energies

Energy Value Units
SCF Done: -1150.75744068 Eh
Zero-point correction 0.453860 Eh
Thermal correction to Energy 0.478601 Eh
Thermal correction to Enthalpy 0.479545 Eh
Thermal correction to Gibbs Free Energy 0.396047 Eh
Sum of electronic and zero-point Energies -1150.303581 Eh
Sum of electronic and thermal Energies -1150.278840 Eh
Sum of electronic and thermal Enthalpies -1150.277896 Eh
Sum of electronic and thermal Free Energies -1150.361394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0752 -0.1435 -1.6023 1.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6733 -147.6689 -163.7302 1.5264 7.6635 4.2145

Report data Creative Commons License
This HTML file Creative Commons License