GENERAL INFO

Title: 000093863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1488.00310419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9375 -1.1732 7.2476 10.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1343 -182.7931 -203.6323 -8.9981 40.1507 0.0208

JOB |

Energies

Energy Value Units
SCF Done: -1488.00304513 Eh
Zero-point correction 0.437523 Eh
Thermal correction to Energy 0.467373 Eh
Thermal correction to Enthalpy 0.468317 Eh
Thermal correction to Gibbs Free Energy 0.372602 Eh
Sum of electronic and zero-point Energies -1487.565522 Eh
Sum of electronic and thermal Energies -1487.535672 Eh
Sum of electronic and thermal Enthalpies -1487.534728 Eh
Sum of electronic and thermal Free Energies -1487.630443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0462 6.4790 3.2287 10.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0551 -193.1462 -190.2247 -37.0761 -17.0325 -9.3835

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