GENERAL INFO

Title: 000144418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77227
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: -483.656082948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6917 -0.4158 0.1801 1.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8212 -65.8567 -70.4989 -1.5642 2.9859 -1.6347

JOB |

Energies

Energy Value Units
SCF Done: -483.656087261 Eh
Zero-point correction 0.269103 Eh
Thermal correction to Energy 0.281922 Eh
Thermal correction to Enthalpy 0.282866 Eh
Thermal correction to Gibbs Free Energy 0.230556 Eh
Sum of electronic and zero-point Energies -483.386984 Eh
Sum of electronic and thermal Energies -483.374165 Eh
Sum of electronic and thermal Enthalpies -483.373221 Eh
Sum of electronic and thermal Free Energies -483.425531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6910 -0.4197 -0.1787 1.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9155 -65.8746 -70.4782 1.5859 2.9848 1.6451

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