GENERAL INFO

Title: 000039840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -867.797881359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2955 -1.4711 -1.2942 3.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2678 -121.7301 -132.0176 -1.7327 0.1162 -4.9248

JOB |

Energies

Energy Value Units
SCF Done: -867.797874269 Eh
Zero-point correction 0.392851 Eh
Thermal correction to Energy 0.414115 Eh
Thermal correction to Enthalpy 0.415060 Eh
Thermal correction to Gibbs Free Energy 0.340543 Eh
Sum of electronic and zero-point Energies -867.405024 Eh
Sum of electronic and thermal Energies -867.383759 Eh
Sum of electronic and thermal Enthalpies -867.382815 Eh
Sum of electronic and thermal Free Energies -867.457331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2885 1.3892 1.3932 3.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4669 -121.5461 -132.2213 2.3947 -0.4101 -4.8225

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