GENERAL INFO

Title: 000044587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1263.85429655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2973 -4.3233 -0.6515 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5543 -171.9739 -159.7044 -15.9214 -6.1600 -6.7107

JOB |

Energies

Energy Value Units
SCF Done: -1263.85432486 Eh
Zero-point correction 0.461709 Eh
Thermal correction to Energy 0.489691 Eh
Thermal correction to Enthalpy 0.490635 Eh
Thermal correction to Gibbs Free Energy 0.400018 Eh
Sum of electronic and zero-point Energies -1263.392616 Eh
Sum of electronic and thermal Energies -1263.364634 Eh
Sum of electronic and thermal Enthalpies -1263.363690 Eh
Sum of electronic and thermal Free Energies -1263.454307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3680 4.2626 0.8695 4.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3511 -171.6205 -160.2315 14.7133 6.9155 -7.1710

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