GENERAL INFO

Title: 000035820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1126.61775359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6990 -3.3982 -1.9965 19.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
27.3310 -126.6190 -130.4350 19.4239 14.6886 14.1933

JOB |

Energies

Energy Value Units
SCF Done: -1126.61767199 Eh
Zero-point correction 0.402289 Eh
Thermal correction to Energy 0.426680 Eh
Thermal correction to Enthalpy 0.427624 Eh
Thermal correction to Gibbs Free Energy 0.345482 Eh
Sum of electronic and zero-point Energies -1126.215383 Eh
Sum of electronic and thermal Energies -1126.190992 Eh
Sum of electronic and thermal Enthalpies -1126.190048 Eh
Sum of electronic and thermal Free Energies -1126.272190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3493 1.9380 -2.4319 19.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
33.1562 -134.2817 -124.6657 8.5911 -16.0259 -12.5241

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