GENERAL INFO

Title: 000050972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 3
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: -1110.25823482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9614 0.6081 0.9898 1.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3387 -164.7170 -144.8640 6.8322 -0.4113 -6.9804

JOB |

Energies

Energy Value Units
SCF Done: -1110.25818715 Eh
Zero-point correction 0.402520 Eh
Thermal correction to Energy 0.426369 Eh
Thermal correction to Enthalpy 0.427313 Eh
Thermal correction to Gibbs Free Energy 0.347260 Eh
Sum of electronic and zero-point Energies -1109.855667 Eh
Sum of electronic and thermal Energies -1109.831818 Eh
Sum of electronic and thermal Enthalpies -1109.830874 Eh
Sum of electronic and thermal Free Energies -1109.910928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9123 0.6484 -1.0108 1.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4337 -164.6621 -144.6563 -8.1930 0.5401 6.6196

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