GENERAL INFO

Title: 000194499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115419
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: -444.791435536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4105 -0.3066 0.4620 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6193 -52.2606 -55.2187 -0.5295 2.6143 -0.7415

JOB |

Energies

Energy Value Units
SCF Done: -444.791321181 Eh
Zero-point correction 0.256972 Eh
Thermal correction to Energy 0.268155 Eh
Thermal correction to Enthalpy 0.269099 Eh
Thermal correction to Gibbs Free Energy 0.221323 Eh
Sum of electronic and zero-point Energies -444.534349 Eh
Sum of electronic and thermal Energies -444.523166 Eh
Sum of electronic and thermal Enthalpies -444.522222 Eh
Sum of electronic and thermal Free Energies -444.569998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0480 -0.3195 -0.5971 3.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4769 -51.8569 -55.2246 -3.5872 1.4857 0.7577

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