GENERAL INFO

Title: 000032361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -982.182908041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0271 -2.6786 -0.9910 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2577 -128.3965 -132.9550 1.3083 1.4779 -2.9775

JOB |

Energies

Energy Value Units
SCF Done: -982.182857230 Eh
Zero-point correction 0.424579 Eh
Thermal correction to Energy 0.448498 Eh
Thermal correction to Enthalpy 0.449442 Eh
Thermal correction to Gibbs Free Energy 0.368942 Eh
Sum of electronic and zero-point Energies -981.758279 Eh
Sum of electronic and thermal Energies -981.734360 Eh
Sum of electronic and thermal Enthalpies -981.733415 Eh
Sum of electronic and thermal Free Energies -981.813915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -2.7486 0.7761 2.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2232 -128.7844 -132.5847 -1.2750 1.4605 3.4273

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