GENERAL INFO

Title: 000019854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 33 H 21 N 3 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: -1657.88105160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4956 1.4687 0.9000 3.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1833 -212.6738 -215.2272 -9.2991 4.6114 12.4613

JOB |

Energies

Energy Value Units
SCF Done: -1657.88088421 Eh
Zero-point correction 0.450144 Eh
Thermal correction to Energy 0.478959 Eh
Thermal correction to Enthalpy 0.479904 Eh
Thermal correction to Gibbs Free Energy 0.387470 Eh
Sum of electronic and zero-point Energies -1657.430741 Eh
Sum of electronic and thermal Energies -1657.401925 Eh
Sum of electronic and thermal Enthalpies -1657.400981 Eh
Sum of electronic and thermal Free Energies -1657.493414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4662 1.7488 -0.2292 3.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9215 -203.0241 -226.6383 -5.1052 2.9553 6.4540

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