GENERAL INFO

Title: 000166430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 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: -908.283447967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0545 0.3114 1.8804 2.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3660 -131.9806 -135.3672 4.0518 -5.9423 3.5710

JOB |

Energies

Energy Value Units
SCF Done: -908.283363392 Eh
Zero-point correction 0.443274 Eh
Thermal correction to Energy 0.466536 Eh
Thermal correction to Enthalpy 0.467480 Eh
Thermal correction to Gibbs Free Energy 0.388578 Eh
Sum of electronic and zero-point Energies -907.840090 Eh
Sum of electronic and thermal Energies -907.816828 Eh
Sum of electronic and thermal Enthalpies -907.815883 Eh
Sum of electronic and thermal Free Energies -907.894785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0356 -0.4113 -1.8821 2.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2611 -132.2518 -135.3003 -3.3635 6.2010 3.9608

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