GENERAL INFO

Title: 000148029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 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: -1240.03523270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5102 0.3301 5.1205 5.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3120 -159.0438 -164.6348 -0.8114 -9.0250 2.8380

JOB |

Energies

Energy Value Units
SCF Done: -1240.03522845 Eh
Zero-point correction 0.379379 Eh
Thermal correction to Energy 0.402506 Eh
Thermal correction to Enthalpy 0.403450 Eh
Thermal correction to Gibbs Free Energy 0.324546 Eh
Sum of electronic and zero-point Energies -1239.655849 Eh
Sum of electronic and thermal Energies -1239.632723 Eh
Sum of electronic and thermal Enthalpies -1239.631778 Eh
Sum of electronic and thermal Free Energies -1239.710683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5193 -0.3987 5.1129 5.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4864 -158.9662 -164.8521 -0.9171 8.6274 -2.7782

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