GENERAL INFO

Title: 000040758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 O 3
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: -635.101021100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 -0.7756 -1.1519 1.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5071 -93.0411 -81.0789 -3.7258 -1.4818 8.1472

JOB |

Energies

Energy Value Units
SCF Done: -635.100983279 Eh
Zero-point correction 0.297130 Eh
Thermal correction to Energy 0.314254 Eh
Thermal correction to Enthalpy 0.315198 Eh
Thermal correction to Gibbs Free Energy 0.253257 Eh
Sum of electronic and zero-point Energies -634.803853 Eh
Sum of electronic and thermal Energies -634.786730 Eh
Sum of electronic and thermal Enthalpies -634.785786 Eh
Sum of electronic and thermal Free Energies -634.847726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 0.3444 -1.1567 1.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3313 -90.9065 -80.3764 2.8228 8.1538 -1.8408

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