GENERAL INFO

Title: 000251613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21NO8
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: -1619.73491517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0525 -1.4985 0.7349 2.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1796 -188.3179 -194.7474 -0.8132 2.2328 6.9609

JOB |

Energies

Energy Value Units
SCF Done: -1619.73492559 Eh
Zero-point correction 0.411587 Eh
Thermal correction to Energy 0.442225 Eh
Thermal correction to Enthalpy 0.443170 Eh
Thermal correction to Gibbs Free Energy 0.342710 Eh
Sum of electronic and zero-point Energies -1619.323338 Eh
Sum of electronic and thermal Energies -1619.292700 Eh
Sum of electronic and thermal Enthalpies -1619.291756 Eh
Sum of electronic and thermal Free Energies -1619.392215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9811 1.3996 -1.0539 2.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8806 -186.3427 -196.7958 -0.4001 -0.1531 5.6340

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