GENERAL INFO

Title: 000044786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28545
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: -521.692515076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8631 -3.2800 -2.8159 5.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8703 -78.0905 -74.9652 -9.4231 -7.4601 -1.3788

JOB |

Energies

Energy Value Units
SCF Done: -521.692519256 Eh
Zero-point correction 0.270367 Eh
Thermal correction to Energy 0.285708 Eh
Thermal correction to Enthalpy 0.286652 Eh
Thermal correction to Gibbs Free Energy 0.228160 Eh
Sum of electronic and zero-point Energies -521.422152 Eh
Sum of electronic and thermal Energies -521.406811 Eh
Sum of electronic and thermal Enthalpies -521.405867 Eh
Sum of electronic and thermal Free Energies -521.464359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6434 3.2893 -3.0132 5.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2290 -79.4543 -75.3783 -10.1305 8.3686 2.3409

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