GENERAL INFO

Title: 000201196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 6
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: -1412.90976022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6253 0.8674 -5.2641 5.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6559 -167.9063 -183.1974 7.4729 -13.4932 -3.9910

JOB |

Energies

Energy Value Units
SCF Done: -1412.90985562 Eh
Zero-point correction 0.447097 Eh
Thermal correction to Energy 0.476459 Eh
Thermal correction to Enthalpy 0.477404 Eh
Thermal correction to Gibbs Free Energy 0.383255 Eh
Sum of electronic and zero-point Energies -1412.462759 Eh
Sum of electronic and thermal Energies -1412.433396 Eh
Sum of electronic and thermal Enthalpies -1412.432452 Eh
Sum of electronic and thermal Free Energies -1412.526601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7512 1.4066 -5.1297 5.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6895 -173.5803 -178.9836 0.6055 14.1971 7.9442

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