GENERAL INFO

Title: 000278463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO
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: -757.256034762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7286 2.4538 2.8037 3.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7241 -122.1668 -113.7179 -6.7365 -8.9147 -4.5583

JOB |

Energies

Energy Value Units
SCF Done: -757.255902878 Eh
Zero-point correction 0.443498 Eh
Thermal correction to Energy 0.465278 Eh
Thermal correction to Enthalpy 0.466222 Eh
Thermal correction to Gibbs Free Energy 0.390742 Eh
Sum of electronic and zero-point Energies -756.812405 Eh
Sum of electronic and thermal Energies -756.790625 Eh
Sum of electronic and thermal Enthalpies -756.789681 Eh
Sum of electronic and thermal Free Energies -756.865161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 2.9796 -2.2268 3.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9441 -124.5135 -111.2437 8.0919 -7.2022 2.3267

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