GENERAL INFO

Title: 000263079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27NO
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: -602.592121248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3169 1.7199 -0.5820 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3466 -102.3383 -91.9281 -7.1097 0.1572 0.9128

JOB |

Energies

Energy Value Units
SCF Done: -602.592111896 Eh
Zero-point correction 0.373054 Eh
Thermal correction to Energy 0.392367 Eh
Thermal correction to Enthalpy 0.393311 Eh
Thermal correction to Gibbs Free Energy 0.322509 Eh
Sum of electronic and zero-point Energies -602.219058 Eh
Sum of electronic and thermal Energies -602.199745 Eh
Sum of electronic and thermal Enthalpies -602.198801 Eh
Sum of electronic and thermal Free Energies -602.269603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2823 -1.7489 0.5729 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0284 -102.5727 -91.8945 6.7808 0.0157 0.8253

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