GENERAL INFO

Title: 000201800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 2
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: -843.650525566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1581 4.5921 -2.1226 5.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8696 -118.8541 -115.8833 1.0712 16.7391 -2.9716

JOB |

Energies

Energy Value Units
SCF Done: -843.650533835 Eh
Zero-point correction 0.352931 Eh
Thermal correction to Energy 0.368927 Eh
Thermal correction to Enthalpy 0.369871 Eh
Thermal correction to Gibbs Free Energy 0.309992 Eh
Sum of electronic and zero-point Energies -843.297603 Eh
Sum of electronic and thermal Energies -843.281607 Eh
Sum of electronic and thermal Enthalpies -843.280663 Eh
Sum of electronic and thermal Free Energies -843.340542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0857 -4.4521 2.4954 5.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2544 -119.3256 -116.1956 -2.0414 -16.6956 -2.7181

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