GENERAL INFO

Title: 000209776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122775
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: -1413.50629492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7607 -5.8106 1.4878 6.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9283 -198.1403 -180.0886 1.7499 -6.7665 2.3753

JOB |

Energies

Energy Value Units
SCF Done: -1413.50635410 Eh
Zero-point correction 0.426516 Eh
Thermal correction to Energy 0.453791 Eh
Thermal correction to Enthalpy 0.454735 Eh
Thermal correction to Gibbs Free Energy 0.364909 Eh
Sum of electronic and zero-point Energies -1413.079838 Eh
Sum of electronic and thermal Energies -1413.052563 Eh
Sum of electronic and thermal Enthalpies -1413.051619 Eh
Sum of electronic and thermal Free Energies -1413.141445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3214 5.3199 -2.3211 6.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9450 -196.2785 -181.6693 -3.8360 7.0388 3.8466

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