GENERAL INFO

Title: 000055759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -441.995591849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0890 -0.2291 0.5375 0.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0724 -56.6944 -64.5505 0.6802 -2.9088 0.3768

JOB |

Energies

Energy Value Units
SCF Done: -441.995592754 Eh
Zero-point correction 0.195904 Eh
Thermal correction to Energy 0.206730 Eh
Thermal correction to Enthalpy 0.207674 Eh
Thermal correction to Gibbs Free Energy 0.157974 Eh
Sum of electronic and zero-point Energies -441.799689 Eh
Sum of electronic and thermal Energies -441.788863 Eh
Sum of electronic and thermal Enthalpies -441.787919 Eh
Sum of electronic and thermal Free Energies -441.837618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0880 0.2078 0.5462 0.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0334 -56.6830 -64.5937 0.5055 2.8290 -0.0819

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