GENERAL INFO

Title: 000295087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192304
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: -753.683377493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0880 -2.6256 -2.2290 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4214 -107.9665 -114.1363 -0.9394 1.8846 2.5193

JOB |

Energies

Energy Value Units
SCF Done: -753.683364656 Eh
Zero-point correction 0.375361 Eh
Thermal correction to Energy 0.395878 Eh
Thermal correction to Enthalpy 0.396822 Eh
Thermal correction to Gibbs Free Energy 0.322344 Eh
Sum of electronic and zero-point Energies -753.308004 Eh
Sum of electronic and thermal Energies -753.287486 Eh
Sum of electronic and thermal Enthalpies -753.286542 Eh
Sum of electronic and thermal Free Energies -753.361021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 3.2054 1.2586 3.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3680 -107.1959 -114.8860 -0.4115 -2.3216 0.2767

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