GENERAL INFO

Title: 000277578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173364
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: -445.602781391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7342 0.5010 -0.6847 1.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6183 -68.4033 -60.7515 -4.6408 5.7295 0.6852

JOB |

Energies

Energy Value Units
SCF Done: -445.602785663 Eh
Zero-point correction 0.261482 Eh
Thermal correction to Energy 0.275119 Eh
Thermal correction to Enthalpy 0.276064 Eh
Thermal correction to Gibbs Free Energy 0.220621 Eh
Sum of electronic and zero-point Energies -445.341304 Eh
Sum of electronic and thermal Energies -445.327666 Eh
Sum of electronic and thermal Enthalpies -445.326722 Eh
Sum of electronic and thermal Free Energies -445.382165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7557 0.6526 0.4694 1.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8252 -68.1511 -60.5683 5.8016 3.8018 1.5792

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