GENERAL INFO

Title: 000040310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.780492837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6926 -1.2221 -0.5757 4.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0045 -54.5967 -54.9020 -0.5806 0.2931 -0.7304

JOB |

Energies

Energy Value Units
SCF Done: -444.780487980 Eh
Zero-point correction 0.256538 Eh
Thermal correction to Energy 0.267869 Eh
Thermal correction to Enthalpy 0.268813 Eh
Thermal correction to Gibbs Free Energy 0.219954 Eh
Sum of electronic and zero-point Energies -444.523950 Eh
Sum of electronic and thermal Energies -444.512619 Eh
Sum of electronic and thermal Enthalpies -444.511675 Eh
Sum of electronic and thermal Free Energies -444.560534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4210 -1.4739 -0.2267 4.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4818 -54.9806 -54.4732 -0.0768 -0.4336 -0.6267

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