GENERAL INFO

Title: 000290064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO
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: -711.996320887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4815 -2.7641 -0.9167 2.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6129 -102.7180 -102.0249 3.6934 5.7536 -0.5530

JOB |

Energies

Energy Value Units
SCF Done: -711.996151292 Eh
Zero-point correction 0.306706 Eh
Thermal correction to Energy 0.321796 Eh
Thermal correction to Enthalpy 0.322740 Eh
Thermal correction to Gibbs Free Energy 0.264710 Eh
Sum of electronic and zero-point Energies -711.689446 Eh
Sum of electronic and thermal Energies -711.674355 Eh
Sum of electronic and thermal Enthalpies -711.673411 Eh
Sum of electronic and thermal Free Energies -711.731442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2729 -2.6168 -1.3382 2.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9182 -101.4272 -104.2400 3.7598 4.9730 -0.4550

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