GENERAL INFO

Title: 000096554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64215
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: -692.411699515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1780 0.4134 2.2695 3.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1454 -96.5599 -104.3026 1.4874 -6.4122 4.0241

JOB |

Energies

Energy Value Units
SCF Done: -692.411813119 Eh
Zero-point correction 0.335919 Eh
Thermal correction to Energy 0.350583 Eh
Thermal correction to Enthalpy 0.351527 Eh
Thermal correction to Gibbs Free Energy 0.295332 Eh
Sum of electronic and zero-point Energies -692.075894 Eh
Sum of electronic and thermal Energies -692.061230 Eh
Sum of electronic and thermal Enthalpies -692.060286 Eh
Sum of electronic and thermal Free Energies -692.116481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1713 -0.7074 -2.2049 3.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1512 -95.6133 -105.3598 -0.5814 6.5572 2.8550

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