GENERAL INFO

Title: 000208725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -483.697181651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3141 -0.7876 -3.5193 3.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8415 -68.6018 -69.1060 1.7608 7.0058 -5.8008

JOB |

Energies

Energy Value Units
SCF Done: -483.697182704 Eh
Zero-point correction 0.266322 Eh
Thermal correction to Energy 0.280428 Eh
Thermal correction to Enthalpy 0.281372 Eh
Thermal correction to Gibbs Free Energy 0.227220 Eh
Sum of electronic and zero-point Energies -483.430861 Eh
Sum of electronic and thermal Energies -483.416755 Eh
Sum of electronic and thermal Enthalpies -483.415811 Eh
Sum of electronic and thermal Free Energies -483.469962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0232 -0.0456 3.6993 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6419 -66.3498 -72.8972 0.7904 -7.9303 -4.4774

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