GENERAL INFO

Title: 000029086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22675
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: -921.920383832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7575 4.4786 1.2819 4.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5394 -142.6405 -123.0558 5.9223 -9.2077 -2.3669

JOB |

Energies

Energy Value Units
SCF Done: -921.920178725 Eh
Zero-point correction 0.386980 Eh
Thermal correction to Energy 0.408503 Eh
Thermal correction to Enthalpy 0.409447 Eh
Thermal correction to Gibbs Free Energy 0.332600 Eh
Sum of electronic and zero-point Energies -921.533199 Eh
Sum of electronic and thermal Energies -921.511676 Eh
Sum of electronic and thermal Enthalpies -921.510732 Eh
Sum of electronic and thermal Free Energies -921.587579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0859 4.3852 1.1031 4.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8972 -142.8959 -123.9813 2.7713 -9.1474 -0.4692

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