GENERAL INFO

Title: 000020142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -919.963861579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0454 3.1742 3.3443 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9940 -117.8363 -126.1003 3.7599 3.4812 2.4499

JOB |

Energies

Energy Value Units
SCF Done: -919.963836754 Eh
Zero-point correction 0.370135 Eh
Thermal correction to Energy 0.393145 Eh
Thermal correction to Enthalpy 0.394089 Eh
Thermal correction to Gibbs Free Energy 0.314278 Eh
Sum of electronic and zero-point Energies -919.593702 Eh
Sum of electronic and thermal Energies -919.570691 Eh
Sum of electronic and thermal Enthalpies -919.569747 Eh
Sum of electronic and thermal Free Energies -919.649558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0322 -3.5446 2.9577 5.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5214 -117.7464 -126.7023 3.0331 -3.5879 -1.2508

Report data Creative Commons License
This HTML file Creative Commons License