GENERAL INFO

Title: 000002830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1391.49310493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3939 5.2319 -0.0836 7.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4503 -182.8937 -185.8721 24.7533 -3.5632 -0.9987

JOB |

Energies

Energy Value Units
SCF Done: -1391.49300511 Eh
Zero-point correction 0.408408 Eh
Thermal correction to Energy 0.435494 Eh
Thermal correction to Enthalpy 0.436439 Eh
Thermal correction to Gibbs Free Energy 0.346177 Eh
Sum of electronic and zero-point Energies -1391.084597 Eh
Sum of electronic and thermal Energies -1391.057511 Eh
Sum of electronic and thermal Enthalpies -1391.056567 Eh
Sum of electronic and thermal Free Energies -1391.146828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5619 3.6525 -0.2702 7.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5939 -168.7034 -185.4399 -27.7283 -4.1249 3.5402

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