GENERAL INFO

Title: 000278567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NO
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: -640.661052996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8117 0.3165 0.1363 4.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1612 -91.0636 -95.7529 -3.6496 -0.7048 1.4667

JOB |

Energies

Energy Value Units
SCF Done: -640.661054436 Eh
Zero-point correction 0.377752 Eh
Thermal correction to Energy 0.397366 Eh
Thermal correction to Enthalpy 0.398310 Eh
Thermal correction to Gibbs Free Energy 0.328036 Eh
Sum of electronic and zero-point Energies -640.283302 Eh
Sum of electronic and thermal Energies -640.263688 Eh
Sum of electronic and thermal Enthalpies -640.262744 Eh
Sum of electronic and thermal Free Energies -640.333019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7314 0.8742 0.3444 4.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5854 -92.3670 -95.6896 -6.1508 -1.6729 1.3572

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