GENERAL INFO

Title: 000215104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO6
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: -1434.98779421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8533 -3.4805 5.7931 7.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3200 -176.4011 -189.3430 -11.8473 -7.4785 -12.4232

JOB |

Energies

Energy Value Units
SCF Done: -1434.98764933 Eh
Zero-point correction 0.461877 Eh
Thermal correction to Energy 0.493240 Eh
Thermal correction to Enthalpy 0.494184 Eh
Thermal correction to Gibbs Free Energy 0.398142 Eh
Sum of electronic and zero-point Energies -1434.525773 Eh
Sum of electronic and thermal Energies -1434.494410 Eh
Sum of electronic and thermal Enthalpies -1434.493466 Eh
Sum of electronic and thermal Free Energies -1434.589507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3954 -3.7480 5.2103 7.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7851 -177.0549 -192.7718 -8.9288 -7.0267 -10.4452

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