GENERAL INFO

Title: 000169471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 3 O 4
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: -973.112927852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0931 -4.7615 -1.0536 4.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8489 -126.4410 -115.4649 0.7565 -4.0346 7.1431

JOB |

Energies

Energy Value Units
SCF Done: -973.112958849 Eh
Zero-point correction 0.358596 Eh
Thermal correction to Energy 0.380462 Eh
Thermal correction to Enthalpy 0.381406 Eh
Thermal correction to Gibbs Free Energy 0.305651 Eh
Sum of electronic and zero-point Energies -972.754363 Eh
Sum of electronic and thermal Energies -972.732497 Eh
Sum of electronic and thermal Enthalpies -972.731553 Eh
Sum of electronic and thermal Free Energies -972.807308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7609 4.7751 0.6470 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3672 -124.7436 -116.5917 2.9454 2.9251 8.4779

Report data Creative Commons License
This HTML file Creative Commons License