GENERAL INFO

Title: 000285599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.692129165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5959 -3.5893 1.1789 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7700 -73.8421 -69.9387 -0.7004 -0.3710 1.4361

JOB |

Energies

Energy Value Units
SCF Done: -483.692113462 Eh
Zero-point correction 0.267239 Eh
Thermal correction to Energy 0.281756 Eh
Thermal correction to Enthalpy 0.282701 Eh
Thermal correction to Gibbs Free Energy 0.224422 Eh
Sum of electronic and zero-point Energies -483.424874 Eh
Sum of electronic and thermal Energies -483.410357 Eh
Sum of electronic and thermal Enthalpies -483.409413 Eh
Sum of electronic and thermal Free Energies -483.467691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6125 3.5110 1.3758 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7091 -73.8339 -70.2171 -0.7035 0.3883 -1.8126

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