GENERAL INFO

Title: 000290059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182891
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: -711.991211783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3475 1.9860 1.8934 2.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3126 -104.4957 -99.5075 -1.4016 2.5670 -1.2877

JOB |

Energies

Energy Value Units
SCF Done: -711.991226601 Eh
Zero-point correction 0.305913 Eh
Thermal correction to Energy 0.321014 Eh
Thermal correction to Enthalpy 0.321958 Eh
Thermal correction to Gibbs Free Energy 0.263458 Eh
Sum of electronic and zero-point Energies -711.685313 Eh
Sum of electronic and thermal Energies -711.670213 Eh
Sum of electronic and thermal Enthalpies -711.669268 Eh
Sum of electronic and thermal Free Energies -711.727769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3442 1.5535 2.2620 2.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2898 -99.3902 -104.7359 -2.4628 1.0554 -0.4496

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