GENERAL INFO

Title: 000238469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.642558402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2757 1.6650 -1.1569 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4634 -102.7700 -109.5529 -5.3514 -10.2809 -0.7313

JOB |

Energies

Energy Value Units
SCF Done: -753.642407054 Eh
Zero-point correction 0.373451 Eh
Thermal correction to Energy 0.392944 Eh
Thermal correction to Enthalpy 0.393889 Eh
Thermal correction to Gibbs Free Energy 0.323085 Eh
Sum of electronic and zero-point Energies -753.268956 Eh
Sum of electronic and thermal Energies -753.249463 Eh
Sum of electronic and thermal Enthalpies -753.248518 Eh
Sum of electronic and thermal Free Energies -753.319322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7046 0.7305 1.2006 3.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3265 -108.0634 -110.7103 7.3231 -9.4408 4.6510

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