GENERAL INFO

Title: 000167930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 N 5 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: -1540.57538668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.5252 -11.6067 -0.1617 24.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
300.1600 -182.1211 -202.5078 -0.5476 -20.5220 -1.7221

JOB |

Energies

Energy Value Units
SCF Done: -1540.57538305 Eh
Zero-point correction 0.460994 Eh
Thermal correction to Energy 0.492134 Eh
Thermal correction to Enthalpy 0.493078 Eh
Thermal correction to Gibbs Free Energy 0.393493 Eh
Sum of electronic and zero-point Energies -1540.114390 Eh
Sum of electronic and thermal Energies -1540.083249 Eh
Sum of electronic and thermal Enthalpies -1540.082305 Eh
Sum of electronic and thermal Free Energies -1540.181890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.2919 -11.5773 0.3915 24.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
298.4189 -182.5036 -202.5789 -0.6997 -20.8719 1.4188

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