GENERAL INFO

Title: 000179179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 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: -1413.48558803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6831 2.0838 -3.2900 5.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9736 -177.4497 -196.7637 -6.5434 -16.4676 5.4475

JOB |

Energies

Energy Value Units
SCF Done: -1413.48555301 Eh
Zero-point correction 0.424664 Eh
Thermal correction to Energy 0.453150 Eh
Thermal correction to Enthalpy 0.454094 Eh
Thermal correction to Gibbs Free Energy 0.359113 Eh
Sum of electronic and zero-point Energies -1413.060889 Eh
Sum of electronic and thermal Energies -1413.032403 Eh
Sum of electronic and thermal Enthalpies -1413.031459 Eh
Sum of electronic and thermal Free Energies -1413.126440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6406 4.3316 1.7308 5.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4074 -192.6807 -188.9434 -2.2666 -14.2421 -14.0587

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