GENERAL INFO

Title: 000230799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O2
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: -914.982925574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3036 -0.6018 -0.2434 1.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0310 -105.5532 -125.4219 12.9708 0.5057 -0.6096

JOB |

Energies

Energy Value Units
SCF Done: -914.982929207 Eh
Zero-point correction 0.269448 Eh
Thermal correction to Energy 0.287101 Eh
Thermal correction to Enthalpy 0.288046 Eh
Thermal correction to Gibbs Free Energy 0.220638 Eh
Sum of electronic and zero-point Energies -914.713481 Eh
Sum of electronic and thermal Energies -914.695828 Eh
Sum of electronic and thermal Enthalpies -914.694884 Eh
Sum of electronic and thermal Free Energies -914.762291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3043 0.5918 0.2629 1.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4564 -105.5982 -125.4211 -12.9858 -1.5613 0.7367

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