GENERAL INFO

Title: 000086786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -482.465754060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2759 1.3931 1.7985 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9438 -66.6414 -72.1865 -3.1568 -8.7252 -2.4932

JOB |

Energies

Energy Value Units
SCF Done: -482.465635627 Eh
Zero-point correction 0.246233 Eh
Thermal correction to Energy 0.258494 Eh
Thermal correction to Enthalpy 0.259439 Eh
Thermal correction to Gibbs Free Energy 0.207340 Eh
Sum of electronic and zero-point Energies -482.219402 Eh
Sum of electronic and thermal Energies -482.207141 Eh
Sum of electronic and thermal Enthalpies -482.206197 Eh
Sum of electronic and thermal Free Energies -482.258295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1612 1.6133 -1.6192 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9354 -67.2616 -72.4970 4.0950 -7.9290 3.4149

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