GENERAL INFO

Title: 000028089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 1
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: -692.314334747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3457 0.1672 2.8904 3.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9062 -94.0650 -102.0905 -2.7643 12.3040 1.3935

JOB |

Energies

Energy Value Units
SCF Done: -692.314445646 Eh
Zero-point correction 0.330138 Eh
Thermal correction to Energy 0.348244 Eh
Thermal correction to Enthalpy 0.349189 Eh
Thermal correction to Gibbs Free Energy 0.279234 Eh
Sum of electronic and zero-point Energies -691.984308 Eh
Sum of electronic and thermal Energies -691.966201 Eh
Sum of electronic and thermal Enthalpies -691.965257 Eh
Sum of electronic and thermal Free Energies -692.035212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3317 0.3098 -2.8893 3.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3221 -94.9557 -101.2481 4.8510 -11.3736 3.2294

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