GENERAL INFO

Title: 000053762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -922.117962773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6649 -2.5990 3.8176 4.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0358 -112.8474 -129.8424 -5.7166 -3.3504 -5.2611

JOB |

Energies

Energy Value Units
SCF Done: -922.117928549 Eh
Zero-point correction 0.403120 Eh
Thermal correction to Energy 0.424752 Eh
Thermal correction to Enthalpy 0.425696 Eh
Thermal correction to Gibbs Free Energy 0.349634 Eh
Sum of electronic and zero-point Energies -921.714809 Eh
Sum of electronic and thermal Energies -921.693177 Eh
Sum of electronic and thermal Enthalpies -921.692233 Eh
Sum of electronic and thermal Free Energies -921.768294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7701 2.8129 3.6419 4.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7088 -112.9939 -130.7577 -6.1717 3.1399 3.6157

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