GENERAL INFO

Title: 000045974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.500436987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6479 6.5629 -0.6657 10.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6458 -96.3012 -120.8686 -17.9451 -2.6469 -2.6539

JOB |

Energies

Energy Value Units
SCF Done: -922.500453219 Eh
Zero-point correction 0.416402 Eh
Thermal correction to Energy 0.438318 Eh
Thermal correction to Enthalpy 0.439262 Eh
Thermal correction to Gibbs Free Energy 0.364807 Eh
Sum of electronic and zero-point Energies -922.084052 Eh
Sum of electronic and thermal Energies -922.062135 Eh
Sum of electronic and thermal Enthalpies -922.061191 Eh
Sum of electronic and thermal Free Energies -922.135646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1182 -6.2697 -0.0504 10.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0226 -97.6924 -121.4301 -12.0956 0.6609 -0.1053

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