GENERAL INFO

Title: 000249885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.429996347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2298 0.9961 2.4192 5.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4585 -75.1220 -71.5025 -2.2561 -5.5980 4.1344

JOB |

Energies

Energy Value Units
SCF Done: -573.429957369 Eh
Zero-point correction 0.225943 Eh
Thermal correction to Energy 0.237160 Eh
Thermal correction to Enthalpy 0.238104 Eh
Thermal correction to Gibbs Free Energy 0.188331 Eh
Sum of electronic and zero-point Energies -573.204014 Eh
Sum of electronic and thermal Energies -573.192798 Eh
Sum of electronic and thermal Enthalpies -573.191854 Eh
Sum of electronic and thermal Free Energies -573.241626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1786 0.2217 2.7070 5.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2833 -77.5645 -69.5245 -1.0826 -7.0746 1.2673

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