GENERAL INFO

Title: 000051597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -885.070231475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6661 -2.7395 -2.1155 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5088 -129.0817 -130.8987 -7.8587 -6.1939 -3.7756

JOB |

Energies

Energy Value Units
SCF Done: -885.070308056 Eh
Zero-point correction 0.407299 Eh
Thermal correction to Energy 0.427533 Eh
Thermal correction to Enthalpy 0.428477 Eh
Thermal correction to Gibbs Free Energy 0.357113 Eh
Sum of electronic and zero-point Energies -884.663009 Eh
Sum of electronic and thermal Energies -884.642775 Eh
Sum of electronic and thermal Enthalpies -884.641831 Eh
Sum of electronic and thermal Free Energies -884.713195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6288 2.7070 2.1851 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7529 -129.0894 -131.3677 8.0381 6.3744 -4.0084

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