GENERAL INFO

Title: 000126984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 7
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: -1489.41103526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6067 3.9536 6.2754 7.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1109 -174.3418 -180.8130 -12.5725 -1.0215 -15.3508

JOB |

Energies

Energy Value Units
SCF Done: -1489.41094204 Eh
Zero-point correction 0.477398 Eh
Thermal correction to Energy 0.507548 Eh
Thermal correction to Enthalpy 0.508492 Eh
Thermal correction to Gibbs Free Energy 0.409352 Eh
Sum of electronic and zero-point Energies -1488.933545 Eh
Sum of electronic and thermal Energies -1488.903394 Eh
Sum of electronic and thermal Enthalpies -1488.902450 Eh
Sum of electronic and thermal Free Energies -1489.001590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2197 4.0763 6.1048 7.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0850 -183.7884 -179.1385 -11.6980 5.7655 -14.2808

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