GENERAL INFO

Title: 000181484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 5
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: -1415.13218664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4921 -2.3632 -2.3006 5.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5550 -179.0651 -184.9762 11.7993 -5.1375 2.7133

JOB |

Energies

Energy Value Units
SCF Done: -1415.13217623 Eh
Zero-point correction 0.481100 Eh
Thermal correction to Energy 0.508389 Eh
Thermal correction to Enthalpy 0.509333 Eh
Thermal correction to Gibbs Free Energy 0.424725 Eh
Sum of electronic and zero-point Energies -1414.651076 Eh
Sum of electronic and thermal Energies -1414.623787 Eh
Sum of electronic and thermal Enthalpies -1414.622843 Eh
Sum of electronic and thermal Free Energies -1414.707452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3052 -2.6820 -2.3107 5.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6509 -180.9480 -184.8578 10.4332 -4.5220 3.4106

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