GENERAL INFO

Title: 000299545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2
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: -787.126120951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0880 -1.7361 -2.4906 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9603 -114.6622 -104.8376 12.2087 10.3625 6.7796

JOB |

Energies

Energy Value Units
SCF Done: -787.126088317 Eh
Zero-point correction 0.308319 Eh
Thermal correction to Energy 0.326017 Eh
Thermal correction to Enthalpy 0.326962 Eh
Thermal correction to Gibbs Free Energy 0.260666 Eh
Sum of electronic and zero-point Energies -786.817769 Eh
Sum of electronic and thermal Energies -786.800071 Eh
Sum of electronic and thermal Enthalpies -786.799127 Eh
Sum of electronic and thermal Free Energies -786.865422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1414 -1.8179 -2.3848 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2864 -113.4892 -105.1603 11.9396 8.9003 7.6378

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