GENERAL INFO

Title: 000260374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159557
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: -754.820839577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6433 0.2621 -1.0054 1.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6738 -114.8731 -106.6361 -3.8135 9.8102 -2.5527

JOB |

Energies

Energy Value Units
SCF Done: -754.820815814 Eh
Zero-point correction 0.396906 Eh
Thermal correction to Energy 0.418007 Eh
Thermal correction to Enthalpy 0.418952 Eh
Thermal correction to Gibbs Free Energy 0.342163 Eh
Sum of electronic and zero-point Energies -754.423910 Eh
Sum of electronic and thermal Energies -754.402808 Eh
Sum of electronic and thermal Enthalpies -754.401864 Eh
Sum of electronic and thermal Free Energies -754.478653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6652 0.2347 -0.9976 1.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2425 -115.1611 -105.8654 -3.3230 10.0494 -2.1640

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