GENERAL INFO

Title: 000234424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.847994463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9997 -1.8711 -0.1014 3.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2127 -113.8217 -123.0556 3.4834 0.2968 0.5262

JOB |

Energies

Energy Value Units
SCF Done: -839.847988581 Eh
Zero-point correction 0.265066 Eh
Thermal correction to Energy 0.281809 Eh
Thermal correction to Enthalpy 0.282753 Eh
Thermal correction to Gibbs Free Energy 0.218738 Eh
Sum of electronic and zero-point Energies -839.582922 Eh
Sum of electronic and thermal Energies -839.566180 Eh
Sum of electronic and thermal Enthalpies -839.565236 Eh
Sum of electronic and thermal Free Energies -839.629251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0050 -1.8655 0.0075 3.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6239 -113.6830 -123.0856 3.6507 0.0085 0.0084

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