GENERAL INFO

Title: 000005458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1431.15905886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4147 -0.3335 2.3599 5.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9748 -115.1924 -176.4227 -18.3088 3.2352 1.7557

JOB |

Energies

Energy Value Units
SCF Done: -1431.15907760 Eh
Zero-point correction 0.451284 Eh
Thermal correction to Energy 0.479148 Eh
Thermal correction to Enthalpy 0.480092 Eh
Thermal correction to Gibbs Free Energy 0.391764 Eh
Sum of electronic and zero-point Energies -1430.707793 Eh
Sum of electronic and thermal Energies -1430.679929 Eh
Sum of electronic and thermal Enthalpies -1430.678985 Eh
Sum of electronic and thermal Free Energies -1430.767313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9878 0.6420 2.4043 5.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5982 -119.8519 -175.9109 -16.6839 -5.4158 -1.3271

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