GENERAL INFO

Title: 000238364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.884216588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2876 -0.0885 -3.9737 4.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9433 -107.7889 -100.0088 10.3826 -4.7759 2.6627

JOB |

Energies

Energy Value Units
SCF Done: -764.884155893 Eh
Zero-point correction 0.274162 Eh
Thermal correction to Energy 0.290725 Eh
Thermal correction to Enthalpy 0.291669 Eh
Thermal correction to Gibbs Free Energy 0.228123 Eh
Sum of electronic and zero-point Energies -764.609994 Eh
Sum of electronic and thermal Energies -764.593431 Eh
Sum of electronic and thermal Enthalpies -764.592487 Eh
Sum of electronic and thermal Free Energies -764.656033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9989 2.2353 -2.6533 4.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3094 -101.6875 -102.2755 8.3628 -5.8382 2.5943

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