GENERAL INFO

Title: 000007620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 O 2
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: -520.720368631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8871 1.0932 -0.8572 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6210 -69.0839 -69.1822 -7.8740 4.7596 -6.3215

JOB |

Energies

Energy Value Units
SCF Done: -520.720364742 Eh
Zero-point correction 0.265687 Eh
Thermal correction to Energy 0.280589 Eh
Thermal correction to Enthalpy 0.281534 Eh
Thermal correction to Gibbs Free Energy 0.222313 Eh
Sum of electronic and zero-point Energies -520.454678 Eh
Sum of electronic and thermal Energies -520.439775 Eh
Sum of electronic and thermal Enthalpies -520.438831 Eh
Sum of electronic and thermal Free Energies -520.498052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8975 -1.0383 -0.8899 3.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8789 -68.9028 -69.2042 -7.7834 -4.7931 6.3227

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