GENERAL INFO

Title: 000091190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 O 3
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: -1300.55485913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1549 -0.9292 -6.0022 6.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9094 -159.7468 -194.9471 4.3806 9.2117 -11.4394

JOB |

Energies

Energy Value Units
SCF Done: -1300.55477531 Eh
Zero-point correction 0.430732 Eh
Thermal correction to Energy 0.457864 Eh
Thermal correction to Enthalpy 0.458808 Eh
Thermal correction to Gibbs Free Energy 0.372660 Eh
Sum of electronic and zero-point Energies -1300.124043 Eh
Sum of electronic and thermal Energies -1300.096911 Eh
Sum of electronic and thermal Enthalpies -1300.095967 Eh
Sum of electronic and thermal Free Energies -1300.182115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1878 -1.4449 -5.8934 6.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2608 -162.2254 -191.3090 5.3724 9.7791 -14.5826

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