GENERAL INFO

Title: 000094342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61897
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: -1262.64140903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.6336 0.0015 1.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0141 -160.7271 -167.2861 0.0018 4.9885 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1262.64136844 Eh
Zero-point correction 0.443892 Eh
Thermal correction to Energy 0.468109 Eh
Thermal correction to Enthalpy 0.469053 Eh
Thermal correction to Gibbs Free Energy 0.385452 Eh
Sum of electronic and zero-point Energies -1262.197476 Eh
Sum of electronic and thermal Energies -1262.173260 Eh
Sum of electronic and thermal Enthalpies -1262.172316 Eh
Sum of electronic and thermal Free Energies -1262.255916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.7072 1.4728 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1734 -165.9958 -162.1929 4.2802 2.0565 -2.3674

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