GENERAL INFO

Title: 000030902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -559.199641468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9474 -0.3848 -1.2798 9.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3779 -64.1847 -67.0429 -0.0775 -3.1500 0.0402

JOB |

Energies

Energy Value Units
SCF Done: -559.199613305 Eh
Zero-point correction 0.286228 Eh
Thermal correction to Energy 0.301410 Eh
Thermal correction to Enthalpy 0.302354 Eh
Thermal correction to Gibbs Free Energy 0.243106 Eh
Sum of electronic and zero-point Energies -558.913385 Eh
Sum of electronic and thermal Energies -558.898203 Eh
Sum of electronic and thermal Enthalpies -558.897259 Eh
Sum of electronic and thermal Free Energies -558.956507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4989 0.1050 0.7145 8.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9779 -65.0930 -66.4279 -0.2075 -1.2806 -1.3983

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