GENERAL INFO

Title: 000266952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165499
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: -1434.94552846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7231 1.2484 0.5907 7.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2637 -178.9170 -190.3071 -16.5820 -1.5756 -10.6995

JOB |

Energies

Energy Value Units
SCF Done: -1434.94548982 Eh
Zero-point correction 0.461487 Eh
Thermal correction to Energy 0.492944 Eh
Thermal correction to Enthalpy 0.493888 Eh
Thermal correction to Gibbs Free Energy 0.397538 Eh
Sum of electronic and zero-point Energies -1434.484003 Eh
Sum of electronic and thermal Energies -1434.452546 Eh
Sum of electronic and thermal Enthalpies -1434.451602 Eh
Sum of electronic and thermal Free Energies -1434.547952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7086 -1.0564 -1.0043 7.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4768 -192.1307 -177.8388 -15.4828 -9.7697 7.3414

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