GENERAL INFO

Title: 000213372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO
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: -754.808580219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6743 -0.6285 -0.2800 0.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1264 -109.4136 -111.9711 1.9624 3.5651 -5.3576

JOB |

Energies

Energy Value Units
SCF Done: -754.808579747 Eh
Zero-point correction 0.397543 Eh
Thermal correction to Energy 0.418387 Eh
Thermal correction to Enthalpy 0.419332 Eh
Thermal correction to Gibbs Free Energy 0.344176 Eh
Sum of electronic and zero-point Energies -754.411037 Eh
Sum of electronic and thermal Energies -754.390192 Eh
Sum of electronic and thermal Enthalpies -754.389248 Eh
Sum of electronic and thermal Free Energies -754.464403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6739 0.6228 0.2936 0.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5208 -109.2786 -112.1526 -2.0960 -3.6278 -5.3176

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