GENERAL INFO

Title: 000108610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -445.596025428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2620 1.3152 0.5645 1.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6958 -65.4081 -63.9428 -10.3861 0.3891 1.6304

JOB |

Energies

Energy Value Units
SCF Done: -445.596027583 Eh
Zero-point correction 0.262183 Eh
Thermal correction to Energy 0.276005 Eh
Thermal correction to Enthalpy 0.276949 Eh
Thermal correction to Gibbs Free Energy 0.220448 Eh
Sum of electronic and zero-point Energies -445.333844 Eh
Sum of electronic and thermal Energies -445.320023 Eh
Sum of electronic and thermal Enthalpies -445.319079 Eh
Sum of electronic and thermal Free Energies -445.375580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2561 -1.3273 -0.5380 1.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6393 -65.4174 -64.0285 10.3703 -0.6024 1.5902

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