GENERAL INFO

Title: 000280220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO4
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: -1322.76548965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8674 0.2896 -3.6898 4.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8758 -173.0571 -164.4701 8.5315 8.0924 -1.2984

JOB |

Energies

Energy Value Units
SCF Done: -1322.76543701 Eh
Zero-point correction 0.463395 Eh
Thermal correction to Energy 0.491742 Eh
Thermal correction to Enthalpy 0.492686 Eh
Thermal correction to Gibbs Free Energy 0.402090 Eh
Sum of electronic and zero-point Energies -1322.302042 Eh
Sum of electronic and thermal Energies -1322.273695 Eh
Sum of electronic and thermal Enthalpies -1322.272751 Eh
Sum of electronic and thermal Free Energies -1322.363347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2853 -1.9081 -2.7369 4.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4714 -170.4958 -170.2024 3.5593 -8.3473 4.6552

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