GENERAL INFO

Title: 000299765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO
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: -677.567781542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6302 3.2699 1.8014 4.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1424 -102.5342 -100.1083 16.4551 7.2277 -2.0730

JOB |

Energies

Energy Value Units
SCF Done: -677.567696437 Eh
Zero-point correction 0.368643 Eh
Thermal correction to Energy 0.385021 Eh
Thermal correction to Enthalpy 0.385965 Eh
Thermal correction to Gibbs Free Energy 0.324180 Eh
Sum of electronic and zero-point Energies -677.199053 Eh
Sum of electronic and thermal Energies -677.182676 Eh
Sum of electronic and thermal Enthalpies -677.181732 Eh
Sum of electronic and thermal Free Energies -677.243517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5935 3.1649 2.0283 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8855 -102.6799 -100.4510 16.1273 8.4236 -2.3727

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