GENERAL INFO

Title: 000246573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27NO2
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: -677.729704698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3582 0.5836 0.0215 0.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2539 -95.8737 -96.3841 0.9602 0.3380 4.1308

JOB |

Energies

Energy Value Units
SCF Done: -677.729640073 Eh
Zero-point correction 0.375266 Eh
Thermal correction to Energy 0.395754 Eh
Thermal correction to Enthalpy 0.396699 Eh
Thermal correction to Gibbs Free Energy 0.325260 Eh
Sum of electronic and zero-point Energies -677.354374 Eh
Sum of electronic and thermal Energies -677.333886 Eh
Sum of electronic and thermal Enthalpies -677.332941 Eh
Sum of electronic and thermal Free Energies -677.404380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2991 0.2180 -0.5769 0.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0755 -94.4218 -98.0097 -0.0838 -0.9619 -3.6003

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