GENERAL INFO

Title: 000186050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1490.22124517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7164 4.7410 -0.4743 6.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9434 -194.2647 -182.5980 17.3164 14.0157 -12.6509

JOB |

Energies

Energy Value Units
SCF Done: -1490.22125014 Eh
Zero-point correction 0.485925 Eh
Thermal correction to Energy 0.513677 Eh
Thermal correction to Enthalpy 0.514621 Eh
Thermal correction to Gibbs Free Energy 0.430600 Eh
Sum of electronic and zero-point Energies -1489.735325 Eh
Sum of electronic and thermal Energies -1489.707574 Eh
Sum of electronic and thermal Enthalpies -1489.706629 Eh
Sum of electronic and thermal Free Energies -1489.790650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6209 -4.8493 -0.2579 6.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4023 -193.7784 -183.8056 16.5712 -14.2488 13.2243

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