GENERAL INFO

Title: 000050384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1186.30793060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 2.2190 -1.8686 2.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6252 -138.1171 -163.3129 -0.0083 0.0050 -11.6811

JOB |

Energies

Energy Value Units
SCF Done: -1186.30797592 Eh
Zero-point correction 0.417438 Eh
Thermal correction to Energy 0.440191 Eh
Thermal correction to Enthalpy 0.441135 Eh
Thermal correction to Gibbs Free Energy 0.366500 Eh
Sum of electronic and zero-point Energies -1185.890538 Eh
Sum of electronic and thermal Energies -1185.867785 Eh
Sum of electronic and thermal Enthalpies -1185.866841 Eh
Sum of electronic and thermal Free Energies -1185.941476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 2.3131 1.7515 2.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6250 -137.1831 -164.6321 0.0105 0.0041 10.1291

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