GENERAL INFO

Title: 000210703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O3
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: -957.970922742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6773 0.4270 -3.5269 5.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5226 -127.8576 -124.6560 5.2410 -6.7956 -2.8925

JOB |

Energies

Energy Value Units
SCF Done: -957.970863653 Eh
Zero-point correction 0.377670 Eh
Thermal correction to Energy 0.398530 Eh
Thermal correction to Enthalpy 0.399475 Eh
Thermal correction to Gibbs Free Energy 0.327813 Eh
Sum of electronic and zero-point Energies -957.593193 Eh
Sum of electronic and thermal Energies -957.572333 Eh
Sum of electronic and thermal Enthalpies -957.571389 Eh
Sum of electronic and thermal Free Energies -957.643050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4369 3.7772 -0.2613 5.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6794 -123.0437 -129.5039 4.7588 -3.3678 1.1335

Report data Creative Commons License
This HTML file Creative Commons License