GENERAL INFO

Title: 000230517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H25NO5
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: -1510.89198978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8576 0.5892 -0.2754 3.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1735 -211.7639 -183.4046 6.1903 -1.0303 3.4840

JOB |

Energies

Energy Value Units
SCF Done: -1510.89189210 Eh
Zero-point correction 0.460816 Eh
Thermal correction to Energy 0.490779 Eh
Thermal correction to Enthalpy 0.491723 Eh
Thermal correction to Gibbs Free Energy 0.396938 Eh
Sum of electronic and zero-point Energies -1510.431076 Eh
Sum of electronic and thermal Energies -1510.401113 Eh
Sum of electronic and thermal Enthalpies -1510.400169 Eh
Sum of electronic and thermal Free Energies -1510.494954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8905 -0.1967 -0.3610 3.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2203 -206.9568 -185.1994 13.0713 -5.5293 7.3577

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