GENERAL INFO

Title: 000048435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -842.736461322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6233 0.9964 -0.6879 1.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6815 -119.0604 -105.8568 1.8096 -5.0368 -0.6431

JOB |

Energies

Energy Value Units
SCF Done: -842.736381746 Eh
Zero-point correction 0.338317 Eh
Thermal correction to Energy 0.358627 Eh
Thermal correction to Enthalpy 0.359572 Eh
Thermal correction to Gibbs Free Energy 0.287888 Eh
Sum of electronic and zero-point Energies -842.398065 Eh
Sum of electronic and thermal Energies -842.377754 Eh
Sum of electronic and thermal Enthalpies -842.376810 Eh
Sum of electronic and thermal Free Energies -842.448493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5733 -1.0600 -0.6340 1.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2412 -119.1076 -106.5071 2.1974 5.2414 1.3425

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