GENERAL INFO

Title: 000196698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1451.06633335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2673 1.4462 2.6799 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7374 -167.4838 -177.7991 -1.5653 -10.5138 -6.3552

JOB |

Energies

Energy Value Units
SCF Done: -1451.06635685 Eh
Zero-point correction 0.456806 Eh
Thermal correction to Energy 0.484805 Eh
Thermal correction to Enthalpy 0.485749 Eh
Thermal correction to Gibbs Free Energy 0.400783 Eh
Sum of electronic and zero-point Energies -1450.609551 Eh
Sum of electronic and thermal Energies -1450.581552 Eh
Sum of electronic and thermal Enthalpies -1450.580608 Eh
Sum of electronic and thermal Free Energies -1450.665574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1247 1.9732 2.5629 5.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2346 -169.1058 -175.8297 -1.8000 -10.1530 -6.9961

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