GENERAL INFO

Title: 000152433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.906241262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1498 1.1035 -0.2043 4.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3304 -60.5048 -60.1411 1.0278 -1.8878 1.6681

JOB |

Energies

Energy Value Units
SCF Done: -519.906294041 Eh
Zero-point correction 0.259651 Eh
Thermal correction to Energy 0.272156 Eh
Thermal correction to Enthalpy 0.273100 Eh
Thermal correction to Gibbs Free Energy 0.221972 Eh
Sum of electronic and zero-point Energies -519.646643 Eh
Sum of electronic and thermal Energies -519.634138 Eh
Sum of electronic and thermal Enthalpies -519.633194 Eh
Sum of electronic and thermal Free Energies -519.684322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8316 -1.0915 0.2783 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7798 -61.0433 -59.6783 -1.4105 0.6865 1.5317

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