GENERAL INFO

Title: 000080672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 O 2
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: -520.736389622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7942 0.5053 2.0715 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8195 -63.2197 -70.4763 -4.3616 2.5953 3.3000

JOB |

Energies

Energy Value Units
SCF Done: -520.736339539 Eh
Zero-point correction 0.265469 Eh
Thermal correction to Energy 0.280596 Eh
Thermal correction to Enthalpy 0.281540 Eh
Thermal correction to Gibbs Free Energy 0.221072 Eh
Sum of electronic and zero-point Energies -520.470870 Eh
Sum of electronic and thermal Energies -520.455744 Eh
Sum of electronic and thermal Enthalpies -520.454800 Eh
Sum of electronic and thermal Free Energies -520.515267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8614 0.2969 2.0849 2.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4271 -65.3788 -70.5418 -3.5229 1.3362 3.8781

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