GENERAL INFO

Title: 000077691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 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: -907.211455440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2126 0.0228 -0.0046 4.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3619 -118.8076 -134.7334 0.0115 -0.0171 -1.2903

JOB |

Energies

Energy Value Units
SCF Done: -907.211421635 Eh
Zero-point correction 0.431012 Eh
Thermal correction to Energy 0.455199 Eh
Thermal correction to Enthalpy 0.456143 Eh
Thermal correction to Gibbs Free Energy 0.379638 Eh
Sum of electronic and zero-point Energies -906.780410 Eh
Sum of electronic and thermal Energies -906.756223 Eh
Sum of electronic and thermal Enthalpies -906.755278 Eh
Sum of electronic and thermal Free Energies -906.831784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2088 -0.1809 -0.0062 4.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3647 -118.8804 -134.6872 0.6782 0.0763 1.5458

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