GENERAL INFO

Title: 000213813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128300
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: -754.812356034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7092 -0.6073 0.7730 1.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3230 -114.6674 -107.3736 -2.5820 0.1908 -4.2141

JOB |

Energies

Energy Value Units
SCF Done: -754.812304191 Eh
Zero-point correction 0.396315 Eh
Thermal correction to Energy 0.417180 Eh
Thermal correction to Enthalpy 0.418124 Eh
Thermal correction to Gibbs Free Energy 0.344014 Eh
Sum of electronic and zero-point Energies -754.415989 Eh
Sum of electronic and thermal Energies -754.395124 Eh
Sum of electronic and thermal Enthalpies -754.394180 Eh
Sum of electronic and thermal Free Energies -754.468291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7162 0.8633 0.4596 1.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2344 -108.9934 -113.3118 -0.8206 -0.8277 5.3646

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