GENERAL INFO

Title: 000131028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -964.874552494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8362 1.1678 1.6643 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0912 -128.6768 -143.0359 -6.2154 15.4413 -6.1160

JOB |

Energies

Energy Value Units
SCF Done: -964.874553497 Eh
Zero-point correction 0.491956 Eh
Thermal correction to Energy 0.519140 Eh
Thermal correction to Enthalpy 0.520084 Eh
Thermal correction to Gibbs Free Energy 0.430052 Eh
Sum of electronic and zero-point Energies -964.382597 Eh
Sum of electronic and thermal Energies -964.355414 Eh
Sum of electronic and thermal Enthalpies -964.354470 Eh
Sum of electronic and thermal Free Energies -964.444501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7862 1.0968 -1.7643 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7655 -128.2747 -143.1889 7.0233 15.0848 5.5408

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