GENERAL INFO

Title: 000080956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -764.918944005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7848 -3.1817 -1.3871 3.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0719 -106.7400 -104.6295 3.4669 -0.4048 -5.1887

JOB |

Energies

Energy Value Units
SCF Done: -764.918967912 Eh
Zero-point correction 0.275706 Eh
Thermal correction to Energy 0.292437 Eh
Thermal correction to Enthalpy 0.293381 Eh
Thermal correction to Gibbs Free Energy 0.230277 Eh
Sum of electronic and zero-point Energies -764.643262 Eh
Sum of electronic and thermal Energies -764.626531 Eh
Sum of electronic and thermal Enthalpies -764.625587 Eh
Sum of electronic and thermal Free Energies -764.688691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8958 3.4112 0.0325 3.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3188 -110.1054 -101.3414 -4.5611 0.9992 -2.6569

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