GENERAL INFO

Title: 000087682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -559.992184258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4590 0.2222 1.5184 1.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8656 -72.2453 -75.4956 1.3330 0.0347 -0.1734

JOB |

Energies

Energy Value Units
SCF Done: -559.992168228 Eh
Zero-point correction 0.291093 Eh
Thermal correction to Energy 0.306724 Eh
Thermal correction to Enthalpy 0.307668 Eh
Thermal correction to Gibbs Free Energy 0.248582 Eh
Sum of electronic and zero-point Energies -559.701076 Eh
Sum of electronic and thermal Energies -559.685445 Eh
Sum of electronic and thermal Enthalpies -559.684500 Eh
Sum of electronic and thermal Free Energies -559.743587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6869 -0.3816 1.3958 1.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5795 -72.5483 -75.5509 1.4942 -0.1761 0.2092

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