GENERAL INFO

Title: 000040821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 N 1 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: -1242.88993240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8904 0.5782 2.2674 2.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8112 -161.8580 -157.8467 13.2055 10.5766 5.8849

JOB |

Energies

Energy Value Units
SCF Done: -1242.88979962 Eh
Zero-point correction 0.371194 Eh
Thermal correction to Energy 0.394782 Eh
Thermal correction to Enthalpy 0.395726 Eh
Thermal correction to Gibbs Free Energy 0.316371 Eh
Sum of electronic and zero-point Energies -1242.518606 Eh
Sum of electronic and thermal Energies -1242.495018 Eh
Sum of electronic and thermal Enthalpies -1242.494074 Eh
Sum of electronic and thermal Free Energies -1242.573428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8482 1.0225 2.1215 2.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9691 -157.2819 -160.2312 14.1087 7.6609 6.7997

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