GENERAL INFO

Title: 000271090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O
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: -840.969883539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6659 -1.7239 1.6326 2.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0652 -108.3626 -115.7529 -0.8008 0.2423 -0.3890

JOB |

Energies

Energy Value Units
SCF Done: -840.969940591 Eh
Zero-point correction 0.283518 Eh
Thermal correction to Energy 0.302104 Eh
Thermal correction to Enthalpy 0.303048 Eh
Thermal correction to Gibbs Free Energy 0.234273 Eh
Sum of electronic and zero-point Energies -840.686423 Eh
Sum of electronic and thermal Energies -840.667837 Eh
Sum of electronic and thermal Enthalpies -840.666892 Eh
Sum of electronic and thermal Free Energies -840.735668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3120 2.3925 -0.9819 2.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4118 -108.9686 -115.4874 -1.2729 -1.4216 2.0534

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