GENERAL INFO

Title: 000065589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1
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: -921.817439350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8693 -1.9808 2.8384 3.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8023 -134.6210 -130.9164 -11.5158 19.6363 11.2030

JOB |

Energies

Energy Value Units
SCF Done: -921.817343783 Eh
Zero-point correction 0.389328 Eh
Thermal correction to Energy 0.409672 Eh
Thermal correction to Enthalpy 0.410616 Eh
Thermal correction to Gibbs Free Energy 0.339348 Eh
Sum of electronic and zero-point Energies -921.428016 Eh
Sum of electronic and thermal Energies -921.407672 Eh
Sum of electronic and thermal Enthalpies -921.406728 Eh
Sum of electronic and thermal Free Energies -921.477996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7358 2.1584 -2.7934 3.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0108 -133.2170 -130.5877 12.9831 -19.5722 9.7338

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