GENERAL INFO

Title: 000181734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106062
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: -1490.27997202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1313 -1.5385 -0.1482 1.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7287 -173.9435 -176.9342 -1.7413 32.4110 1.3049

JOB |

Energies

Energy Value Units
SCF Done: -1490.27986995 Eh
Zero-point correction 0.478615 Eh
Thermal correction to Energy 0.511677 Eh
Thermal correction to Enthalpy 0.512621 Eh
Thermal correction to Gibbs Free Energy 0.409276 Eh
Sum of electronic and zero-point Energies -1489.801255 Eh
Sum of electronic and thermal Energies -1489.768193 Eh
Sum of electronic and thermal Enthalpies -1489.767249 Eh
Sum of electronic and thermal Free Energies -1489.870594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5226 -0.2272 -0.1899 1.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2152 -164.5941 -185.7612 1.3195 4.1027 -30.4583

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