GENERAL INFO

Title: 000059067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37985
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: -886.226700688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6073 4.2070 -1.2242 5.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5605 -117.1299 -125.9175 15.0743 6.3017 -1.3143

JOB |

Energies

Energy Value Units
SCF Done: -886.226715574 Eh
Zero-point correction 0.425318 Eh
Thermal correction to Energy 0.447355 Eh
Thermal correction to Enthalpy 0.448299 Eh
Thermal correction to Gibbs Free Energy 0.372048 Eh
Sum of electronic and zero-point Energies -885.801398 Eh
Sum of electronic and thermal Energies -885.779361 Eh
Sum of electronic and thermal Enthalpies -885.778417 Eh
Sum of electronic and thermal Free Energies -885.854667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5174 -4.5872 1.6273 5.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5805 -126.0862 -124.6723 -16.6350 -5.2569 -1.5332

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