GENERAL INFO

Title: 000246815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO
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: -678.756532971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8168 -3.7391 0.5960 4.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6985 -108.2183 -99.3594 -6.6699 1.1722 0.4323

JOB |

Energies

Energy Value Units
SCF Done: -678.756532739 Eh
Zero-point correction 0.387960 Eh
Thermal correction to Energy 0.406857 Eh
Thermal correction to Enthalpy 0.407802 Eh
Thermal correction to Gibbs Free Energy 0.338094 Eh
Sum of electronic and zero-point Energies -678.368573 Eh
Sum of electronic and thermal Energies -678.349675 Eh
Sum of electronic and thermal Enthalpies -678.348731 Eh
Sum of electronic and thermal Free Energies -678.418438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8205 3.7349 -0.6108 4.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3031 -108.3525 -99.3623 7.0096 -1.2580 0.4807

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