GENERAL INFO

Title: 000275486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191932
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: -764.912031428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9787 -2.4862 1.6886 5.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3910 -111.0416 -98.3551 -4.2116 3.6514 2.0910

JOB |

Energies

Energy Value Units
SCF Done: -764.912036993 Eh
Zero-point correction 0.276976 Eh
Thermal correction to Energy 0.292807 Eh
Thermal correction to Enthalpy 0.293751 Eh
Thermal correction to Gibbs Free Energy 0.231583 Eh
Sum of electronic and zero-point Energies -764.635061 Eh
Sum of electronic and thermal Energies -764.619230 Eh
Sum of electronic and thermal Enthalpies -764.618286 Eh
Sum of electronic and thermal Free Energies -764.680454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3146 -1.9721 1.2978 5.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8091 -112.2584 -98.3322 -3.4645 3.2347 1.5026

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