GENERAL INFO

Title: 000014221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9473
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: -483.687245407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2959 -3.8590 0.0194 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2843 -73.9984 -69.2519 7.9514 -0.0468 0.0357

JOB |

Energies

Energy Value Units
SCF Done: -483.687248458 Eh
Zero-point correction 0.267067 Eh
Thermal correction to Energy 0.281842 Eh
Thermal correction to Enthalpy 0.282787 Eh
Thermal correction to Gibbs Free Energy 0.223441 Eh
Sum of electronic and zero-point Energies -483.420181 Eh
Sum of electronic and thermal Energies -483.405406 Eh
Sum of electronic and thermal Enthalpies -483.404462 Eh
Sum of electronic and thermal Free Energies -483.463808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3620 3.8363 0.0018 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8756 -74.6061 -69.2518 7.8480 0.0133 -0.0010

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