GENERAL INFO

Title: 000015621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 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: -574.573148451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2284 1.9526 2.0607 3.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5138 -73.1973 -79.1235 -2.2831 1.4255 3.6935

JOB |

Energies

Energy Value Units
SCF Done: -574.573115122 Eh
Zero-point correction 0.245846 Eh
Thermal correction to Energy 0.259893 Eh
Thermal correction to Enthalpy 0.260837 Eh
Thermal correction to Gibbs Free Energy 0.204519 Eh
Sum of electronic and zero-point Energies -574.327269 Eh
Sum of electronic and thermal Energies -574.313222 Eh
Sum of electronic and thermal Enthalpies -574.312278 Eh
Sum of electronic and thermal Free Energies -574.368596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2491 -2.1338 1.8583 3.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6978 -72.7520 -79.9579 -2.3557 -1.2475 -2.9211

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