GENERAL INFO

Title: 000013459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -841.546764433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0600 -1.2451 0.5845 1.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5673 -114.0108 -109.9169 3.6336 -3.9627 -4.5406

JOB |

Energies

Energy Value Units
SCF Done: -841.546752415 Eh
Zero-point correction 0.320235 Eh
Thermal correction to Energy 0.337893 Eh
Thermal correction to Enthalpy 0.338837 Eh
Thermal correction to Gibbs Free Energy 0.273622 Eh
Sum of electronic and zero-point Energies -841.226517 Eh
Sum of electronic and thermal Energies -841.208859 Eh
Sum of electronic and thermal Enthalpies -841.207915 Eh
Sum of electronic and thermal Free Energies -841.273130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1405 1.2769 -0.2916 1.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1624 -111.7362 -111.6150 -4.2360 2.7302 -5.4076

Report data Creative Commons License
This HTML file Creative Commons License