GENERAL INFO

Title: 000072339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 4
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: -1262.69261894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2261 0.0050 2.9117 2.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3490 -140.6147 -167.0266 -20.1961 -8.5352 -5.1822

JOB |

Energies

Energy Value Units
SCF Done: -1262.69261056 Eh
Zero-point correction 0.443378 Eh
Thermal correction to Energy 0.468696 Eh
Thermal correction to Enthalpy 0.469640 Eh
Thermal correction to Gibbs Free Energy 0.388659 Eh
Sum of electronic and zero-point Energies -1262.249232 Eh
Sum of electronic and thermal Energies -1262.223915 Eh
Sum of electronic and thermal Enthalpies -1262.222970 Eh
Sum of electronic and thermal Free Energies -1262.303952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2299 0.0633 -2.9106 2.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2023 -141.4973 -167.3858 21.4086 8.6548 -4.6220

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