GENERAL INFO

Title: 000110933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88752
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: -520.734664896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4149 1.3148 0.8727 2.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4692 -68.5968 -71.7115 -7.8689 0.5017 -1.1939

JOB |

Energies

Energy Value Units
SCF Done: -520.734721737 Eh
Zero-point correction 0.264904 Eh
Thermal correction to Energy 0.279592 Eh
Thermal correction to Enthalpy 0.280536 Eh
Thermal correction to Gibbs Free Energy 0.223260 Eh
Sum of electronic and zero-point Energies -520.469818 Eh
Sum of electronic and thermal Energies -520.455130 Eh
Sum of electronic and thermal Enthalpies -520.454186 Eh
Sum of electronic and thermal Free Energies -520.511461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5275 1.2573 0.7609 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9761 -68.9525 -71.8079 -8.0281 -0.2073 -1.9195

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