GENERAL INFO

Title: 000041024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1015.23581623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1726 -0.6812 -2.0592 3.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1337 -134.5131 -142.0642 13.2194 4.6323 3.1131

JOB |

Energies

Energy Value Units
SCF Done: -1015.23567950 Eh
Zero-point correction 0.411448 Eh
Thermal correction to Energy 0.433539 Eh
Thermal correction to Enthalpy 0.434483 Eh
Thermal correction to Gibbs Free Energy 0.358105 Eh
Sum of electronic and zero-point Energies -1014.824232 Eh
Sum of electronic and thermal Energies -1014.802140 Eh
Sum of electronic and thermal Enthalpies -1014.801196 Eh
Sum of electronic and thermal Free Energies -1014.877574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3379 -0.4747 -1.9339 3.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2940 -128.3664 -142.5982 12.4069 2.5808 2.6014

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