GENERAL INFO

Title: 000246816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H37NO
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: -875.010977873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 3.7164 0.5211 4.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3240 -141.0177 -131.5428 -18.9349 -2.9439 -0.9231

JOB |

Energies

Energy Value Units
SCF Done: -875.010948229 Eh
Zero-point correction 0.527293 Eh
Thermal correction to Energy 0.553223 Eh
Thermal correction to Enthalpy 0.554167 Eh
Thermal correction to Gibbs Free Energy 0.466138 Eh
Sum of electronic and zero-point Energies -874.483655 Eh
Sum of electronic and thermal Energies -874.457725 Eh
Sum of electronic and thermal Enthalpies -874.456781 Eh
Sum of electronic and thermal Free Energies -874.544810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7304 3.7267 -0.4312 4.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7637 -141.2228 -131.5052 19.5207 -2.5486 0.7090

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