GENERAL INFO

Title: 000149353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84153
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: -921.861291881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2921 0.9520 -1.5689 1.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5242 -115.7575 -132.1011 2.3820 9.1489 -2.5199

JOB |

Energies

Energy Value Units
SCF Done: -921.861306803 Eh
Zero-point correction 0.391581 Eh
Thermal correction to Energy 0.410621 Eh
Thermal correction to Enthalpy 0.411565 Eh
Thermal correction to Gibbs Free Energy 0.345204 Eh
Sum of electronic and zero-point Energies -921.469726 Eh
Sum of electronic and thermal Energies -921.450686 Eh
Sum of electronic and thermal Enthalpies -921.449742 Eh
Sum of electronic and thermal Free Energies -921.516102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3140 0.9226 1.5820 1.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6244 -115.7956 -132.0340 -2.0953 8.9911 2.6088

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