GENERAL INFO

Title: 000234387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135934
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: -483.703808781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 1.0777 3.3445 3.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0286 -71.9643 -71.2878 -0.6139 -2.3166 -2.8809

JOB |

Energies

Energy Value Units
SCF Done: -483.703827123 Eh
Zero-point correction 0.267180 Eh
Thermal correction to Energy 0.280655 Eh
Thermal correction to Enthalpy 0.281599 Eh
Thermal correction to Gibbs Free Energy 0.227000 Eh
Sum of electronic and zero-point Energies -483.436648 Eh
Sum of electronic and thermal Energies -483.423172 Eh
Sum of electronic and thermal Enthalpies -483.422228 Eh
Sum of electronic and thermal Free Energies -483.476828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3704 1.0204 -3.3980 3.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0083 -72.0248 -71.4869 0.3347 -2.1789 3.4221

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