GENERAL INFO

Title: 000131447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 3 O 1
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: -1047.35026893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4071 -5.8941 0.4658 6.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4896 -120.7239 -151.7535 10.7585 -1.0058 -1.6928

JOB |

Energies

Energy Value Units
SCF Done: -1047.35026883 Eh
Zero-point correction 0.306040 Eh
Thermal correction to Energy 0.326392 Eh
Thermal correction to Enthalpy 0.327337 Eh
Thermal correction to Gibbs Free Energy 0.256592 Eh
Sum of electronic and zero-point Energies -1047.044229 Eh
Sum of electronic and thermal Energies -1047.023876 Eh
Sum of electronic and thermal Enthalpies -1047.022932 Eh
Sum of electronic and thermal Free Energies -1047.093676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5552 -5.8501 0.0302 6.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4967 -120.8769 -151.8290 -11.0029 0.0250 0.1175

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