GENERAL INFO

Title: 000203415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -907.034910021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4572 -1.3208 0.6273 2.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6632 -132.0128 -125.5378 -5.8046 1.6112 4.2347

JOB |

Energies

Energy Value Units
SCF Done: -907.034916612 Eh
Zero-point correction 0.419246 Eh
Thermal correction to Energy 0.441286 Eh
Thermal correction to Enthalpy 0.442231 Eh
Thermal correction to Gibbs Free Energy 0.366859 Eh
Sum of electronic and zero-point Energies -906.615670 Eh
Sum of electronic and thermal Energies -906.593630 Eh
Sum of electronic and thermal Enthalpies -906.592686 Eh
Sum of electronic and thermal Free Energies -906.668058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5346 1.2876 0.5008 2.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8362 -131.9719 -124.7956 -5.9113 -1.1727 -3.4678

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