GENERAL INFO

Title: 000263480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23NO7
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: -1545.87028387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6958 2.1486 -0.8118 2.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6009 -191.4713 -186.7871 1.2816 3.3035 3.8695

JOB |

Energies

Energy Value Units
SCF Done: -1545.87020438 Eh
Zero-point correction 0.430854 Eh
Thermal correction to Energy 0.460331 Eh
Thermal correction to Enthalpy 0.461275 Eh
Thermal correction to Gibbs Free Energy 0.364460 Eh
Sum of electronic and zero-point Energies -1545.439350 Eh
Sum of electronic and thermal Energies -1545.409874 Eh
Sum of electronic and thermal Enthalpies -1545.408929 Eh
Sum of electronic and thermal Free Energies -1545.505744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 1.6816 -1.7101 2.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6903 -185.9593 -188.3608 -8.0449 10.6229 1.9736

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