GENERAL INFO

Title: 000005511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -752.451139565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2377 4.0724 1.2981 4.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1087 -115.5527 -110.1786 5.4360 2.3670 -0.9077

JOB |

Energies

Energy Value Units
SCF Done: -752.451131509 Eh
Zero-point correction 0.354182 Eh
Thermal correction to Energy 0.371682 Eh
Thermal correction to Enthalpy 0.372626 Eh
Thermal correction to Gibbs Free Energy 0.306956 Eh
Sum of electronic and zero-point Energies -752.096949 Eh
Sum of electronic and thermal Energies -752.079449 Eh
Sum of electronic and thermal Enthalpies -752.078505 Eh
Sum of electronic and thermal Free Energies -752.144176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 -4.2687 -0.0041 4.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7699 -116.1277 -110.1619 6.0095 -0.4820 -1.0483

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