GENERAL INFO

Title: 000289245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO
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: -445.586237702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4642 -0.3338 -1.8987 2.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5397 -61.6369 -67.4260 -0.4979 -4.6374 1.7323

JOB |

Energies

Energy Value Units
SCF Done: -445.586205539 Eh
Zero-point correction 0.260389 Eh
Thermal correction to Energy 0.273698 Eh
Thermal correction to Enthalpy 0.274643 Eh
Thermal correction to Gibbs Free Energy 0.222680 Eh
Sum of electronic and zero-point Energies -445.325817 Eh
Sum of electronic and thermal Energies -445.312507 Eh
Sum of electronic and thermal Enthalpies -445.311563 Eh
Sum of electronic and thermal Free Energies -445.363526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6829 0.3343 1.7072 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5962 -63.4094 -64.8393 -1.6140 -3.8827 -3.1251

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