GENERAL INFO

Title: 000111369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -521.713304761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 -2.2787 2.1598 3.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8658 -81.0566 -72.1082 -14.8066 5.6873 0.9660

JOB |

Energies

Energy Value Units
SCF Done: -521.713354531 Eh
Zero-point correction 0.270786 Eh
Thermal correction to Energy 0.286125 Eh
Thermal correction to Enthalpy 0.287069 Eh
Thermal correction to Gibbs Free Energy 0.227633 Eh
Sum of electronic and zero-point Energies -521.442568 Eh
Sum of electronic and thermal Energies -521.427230 Eh
Sum of electronic and thermal Enthalpies -521.426286 Eh
Sum of electronic and thermal Free Energies -521.485722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5412 -2.1999 2.2174 3.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4104 -82.6226 -72.2500 -15.3046 6.2751 1.6816

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