GENERAL INFO

Title: 000192702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 N 3 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: -1581.07572058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3979 -2.8700 0.7396 6.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7889 -155.2805 -214.0530 1.1549 -0.8897 -5.6793

JOB |

Energies

Energy Value Units
SCF Done: -1581.07570525 Eh
Zero-point correction 0.449812 Eh
Thermal correction to Energy 0.477999 Eh
Thermal correction to Enthalpy 0.478944 Eh
Thermal correction to Gibbs Free Energy 0.393342 Eh
Sum of electronic and zero-point Energies -1580.625893 Eh
Sum of electronic and thermal Energies -1580.597706 Eh
Sum of electronic and thermal Enthalpies -1580.596762 Eh
Sum of electronic and thermal Free Energies -1580.682363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2651 -3.1055 -0.7448 6.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1535 -155.6792 -214.0761 1.9702 -0.9920 5.0813

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