GENERAL INFO

Title: 000238032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O
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: -846.992987383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3203 3.5971 -1.6539 4.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9261 -128.6372 -120.7798 -10.4897 2.7935 5.3424

JOB |

Energies

Energy Value Units
SCF Done: -846.992932929 Eh
Zero-point correction 0.399224 Eh
Thermal correction to Energy 0.419243 Eh
Thermal correction to Enthalpy 0.420187 Eh
Thermal correction to Gibbs Free Energy 0.348957 Eh
Sum of electronic and zero-point Energies -846.593709 Eh
Sum of electronic and thermal Energies -846.573690 Eh
Sum of electronic and thermal Enthalpies -846.572745 Eh
Sum of electronic and thermal Free Energies -846.643976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2837 3.8498 0.9754 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8447 -131.5955 -118.9511 11.0017 0.7500 -3.3708

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