GENERAL INFO

Title: 000088615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 1
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: -444.390421691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6000 1.4805 0.7470 2.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9285 -59.3434 -64.0347 7.3211 1.3403 -0.7995

JOB |

Energies

Energy Value Units
SCF Done: -444.390381424 Eh
Zero-point correction 0.242734 Eh
Thermal correction to Energy 0.253913 Eh
Thermal correction to Enthalpy 0.254857 Eh
Thermal correction to Gibbs Free Energy 0.205171 Eh
Sum of electronic and zero-point Energies -444.147648 Eh
Sum of electronic and thermal Energies -444.136469 Eh
Sum of electronic and thermal Enthalpies -444.135525 Eh
Sum of electronic and thermal Free Energies -444.185211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5658 -1.4264 0.9082 2.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1907 -60.0545 -63.9291 7.6282 -2.1482 -0.2458

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