GENERAL INFO

Title: 000212908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO3
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: -1016.92713532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7561 -0.5874 -0.8117 2.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4984 -131.3096 -144.9572 3.9418 -4.9956 -1.2565

JOB |

Energies

Energy Value Units
SCF Done: -1016.92707941 Eh
Zero-point correction 0.380610 Eh
Thermal correction to Energy 0.402310 Eh
Thermal correction to Enthalpy 0.403254 Eh
Thermal correction to Gibbs Free Energy 0.328368 Eh
Sum of electronic and zero-point Energies -1016.546469 Eh
Sum of electronic and thermal Energies -1016.524770 Eh
Sum of electronic and thermal Enthalpies -1016.523825 Eh
Sum of electronic and thermal Free Energies -1016.598711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7146 0.5057 0.9896 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0829 -131.1175 -144.4656 -4.4289 6.1493 -0.3685

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