GENERAL INFO

Title: 000287719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184661
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: -764.927129417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2066 4.7142 -1.0187 4.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3101 -111.5993 -107.7814 9.4355 6.7455 4.5136

JOB |

Energies

Energy Value Units
SCF Done: -764.927133444 Eh
Zero-point correction 0.276911 Eh
Thermal correction to Energy 0.292899 Eh
Thermal correction to Enthalpy 0.293843 Eh
Thermal correction to Gibbs Free Energy 0.228409 Eh
Sum of electronic and zero-point Energies -764.650222 Eh
Sum of electronic and thermal Energies -764.634235 Eh
Sum of electronic and thermal Enthalpies -764.633291 Eh
Sum of electronic and thermal Free Energies -764.698725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8732 -4.7942 -0.9834 4.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8104 -108.8172 -106.9947 10.8791 -7.1610 -5.6736

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