GENERAL INFO

Title: 000117963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -886.254298856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 -1.1695 -3.8619 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3164 -119.6653 -135.2565 0.4300 -0.0993 4.5406

JOB |

Energies

Energy Value Units
SCF Done: -886.254341718 Eh
Zero-point correction 0.426202 Eh
Thermal correction to Energy 0.448674 Eh
Thermal correction to Enthalpy 0.449618 Eh
Thermal correction to Gibbs Free Energy 0.372344 Eh
Sum of electronic and zero-point Energies -885.828140 Eh
Sum of electronic and thermal Energies -885.805668 Eh
Sum of electronic and thermal Enthalpies -885.804724 Eh
Sum of electronic and thermal Free Energies -885.881998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1498 -1.0621 -3.8905 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3379 -119.9362 -134.7844 0.2385 -0.7493 5.0049

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