GENERAL INFO

Title: 000090887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 1 O 6
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: -1470.72572609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4918 -6.4574 0.6228 12.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7612 -217.3356 -178.2758 2.5407 -11.3918 6.1768

JOB |

Energies

Energy Value Units
SCF Done: -1470.72563849 Eh
Zero-point correction 0.423236 Eh
Thermal correction to Energy 0.453917 Eh
Thermal correction to Enthalpy 0.454861 Eh
Thermal correction to Gibbs Free Energy 0.359511 Eh
Sum of electronic and zero-point Energies -1470.302403 Eh
Sum of electronic and thermal Energies -1470.271722 Eh
Sum of electronic and thermal Enthalpies -1470.270778 Eh
Sum of electronic and thermal Free Energies -1470.366127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4099 -4.6147 0.8280 12.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0998 -215.7421 -179.5892 10.0456 -5.6636 -5.6129

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