GENERAL INFO

Title: 000063024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44064
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: -982.087812442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4982 -1.7883 -1.3691 2.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7648 -137.5505 -130.5852 12.0978 3.8881 2.6202

JOB |

Energies

Energy Value Units
SCF Done: -982.087836203 Eh
Zero-point correction 0.426036 Eh
Thermal correction to Energy 0.447760 Eh
Thermal correction to Enthalpy 0.448704 Eh
Thermal correction to Gibbs Free Energy 0.377136 Eh
Sum of electronic and zero-point Energies -981.661800 Eh
Sum of electronic and thermal Energies -981.640077 Eh
Sum of electronic and thermal Enthalpies -981.639132 Eh
Sum of electronic and thermal Free Energies -981.710700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5495 1.6704 -1.4922 2.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1996 -138.2670 -130.5447 12.1070 -5.2288 -1.7145

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