GENERAL INFO

Title: 000101699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82546
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: -921.910501129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 -1.0573 1.4870 3.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3441 -116.0804 -134.1567 6.2440 1.6402 -4.0580

JOB |

Energies

Energy Value Units
SCF Done: -921.910509690 Eh
Zero-point correction 0.393110 Eh
Thermal correction to Energy 0.411695 Eh
Thermal correction to Enthalpy 0.412639 Eh
Thermal correction to Gibbs Free Energy 0.348413 Eh
Sum of electronic and zero-point Energies -921.517400 Eh
Sum of electronic and thermal Energies -921.498815 Eh
Sum of electronic and thermal Enthalpies -921.497871 Eh
Sum of electronic and thermal Free Energies -921.562097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0649 -0.9809 1.5252 3.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9416 -116.4887 -134.1718 6.3374 1.7752 -4.2199

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