GENERAL INFO

Title: 000030912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 2 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: -500.094594532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0246 4.0905 0.0176 11.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.1091 -63.4017 -61.7483 15.6662 -0.0254 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -500.094592130 Eh
Zero-point correction 0.271006 Eh
Thermal correction to Energy 0.284297 Eh
Thermal correction to Enthalpy 0.285241 Eh
Thermal correction to Gibbs Free Energy 0.230459 Eh
Sum of electronic and zero-point Energies -499.823586 Eh
Sum of electronic and thermal Energies -499.810295 Eh
Sum of electronic and thermal Enthalpies -499.809351 Eh
Sum of electronic and thermal Free Energies -499.864133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4628 -3.8788 -0.0095 11.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8763 -63.4989 -61.7482 -16.7887 -0.0386 0.0100

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