GENERAL INFO

Title: 000053616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: -841.005116601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1686 1.6903 -0.3923 6.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0800 -111.2163 -116.4038 14.6163 -0.8418 3.9071

JOB |

Energies

Energy Value Units
SCF Done: -841.005096328 Eh
Zero-point correction 0.288133 Eh
Thermal correction to Energy 0.305089 Eh
Thermal correction to Enthalpy 0.306033 Eh
Thermal correction to Gibbs Free Energy 0.240929 Eh
Sum of electronic and zero-point Energies -840.716963 Eh
Sum of electronic and thermal Energies -840.700007 Eh
Sum of electronic and thermal Enthalpies -840.699063 Eh
Sum of electronic and thermal Free Energies -840.764168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1741 -1.4792 0.8727 6.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9584 -109.4475 -118.0722 -13.5629 4.9109 1.2192

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