GENERAL INFO

Title: 000293668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO
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: -752.457326980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9975 -0.8643 0.9872 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2808 -105.2685 -109.6850 1.9698 -0.0111 0.8620

JOB |

Energies

Energy Value Units
SCF Done: -752.457326122 Eh
Zero-point correction 0.352409 Eh
Thermal correction to Energy 0.371234 Eh
Thermal correction to Enthalpy 0.372179 Eh
Thermal correction to Gibbs Free Energy 0.304813 Eh
Sum of electronic and zero-point Energies -752.104917 Eh
Sum of electronic and thermal Energies -752.086092 Eh
Sum of electronic and thermal Enthalpies -752.085147 Eh
Sum of electronic and thermal Free Energies -752.152514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9530 -1.3505 -0.2715 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6388 -108.7726 -106.4681 -1.5151 0.5760 -1.7548

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