GENERAL INFO

Title: 000176849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1109.04744908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6822 -1.6385 3.9334 5.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6435 -137.3901 -162.1026 4.0835 -4.2942 -0.4476

JOB |

Energies

Energy Value Units
SCF Done: -1109.04740559 Eh
Zero-point correction 0.376121 Eh
Thermal correction to Energy 0.399339 Eh
Thermal correction to Enthalpy 0.400283 Eh
Thermal correction to Gibbs Free Energy 0.321271 Eh
Sum of electronic and zero-point Energies -1108.671285 Eh
Sum of electronic and thermal Energies -1108.648067 Eh
Sum of electronic and thermal Enthalpies -1108.647122 Eh
Sum of electronic and thermal Free Energies -1108.726134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3124 -0.6690 -4.4223 5.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5848 -139.4882 -159.4779 -2.7060 -6.0768 7.2183

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