GENERAL INFO

Title: 000115951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 2
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: -996.995089171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0105 0.6139 0.6930 2.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6977 -114.2940 -138.6147 1.9054 0.2015 1.1729

JOB |

Energies

Energy Value Units
SCF Done: -996.995124508 Eh
Zero-point correction 0.392900 Eh
Thermal correction to Energy 0.414678 Eh
Thermal correction to Enthalpy 0.415622 Eh
Thermal correction to Gibbs Free Energy 0.340207 Eh
Sum of electronic and zero-point Energies -996.602224 Eh
Sum of electronic and thermal Energies -996.580447 Eh
Sum of electronic and thermal Enthalpies -996.579503 Eh
Sum of electronic and thermal Free Energies -996.654918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0483 -0.6006 0.5861 2.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0790 -115.2819 -137.5780 -1.0467 -0.6151 5.1342

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