GENERAL INFO

Title: 000214244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128081
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: -712.016880703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5849 4.0069 0.4195 4.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2859 -112.8827 -100.6220 12.4842 -0.9721 -2.0442

JOB |

Energies

Energy Value Units
SCF Done: -712.016876393 Eh
Zero-point correction 0.305401 Eh
Thermal correction to Energy 0.320044 Eh
Thermal correction to Enthalpy 0.320988 Eh
Thermal correction to Gibbs Free Energy 0.263164 Eh
Sum of electronic and zero-point Energies -711.711476 Eh
Sum of electronic and thermal Energies -711.696832 Eh
Sum of electronic and thermal Enthalpies -711.695888 Eh
Sum of electronic and thermal Free Energies -711.753712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8264 -3.8740 -0.6304 4.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2361 -111.0035 -100.8526 -13.9386 0.1656 -2.7429

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