GENERAL INFO

Title: 000059486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -573.449143273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5044 -1.9899 2.8644 3.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0344 -77.4403 -77.5016 1.3541 7.4634 -7.6154

JOB |

Energies

Energy Value Units
SCF Done: -573.449154132 Eh
Zero-point correction 0.225416 Eh
Thermal correction to Energy 0.238722 Eh
Thermal correction to Enthalpy 0.239667 Eh
Thermal correction to Gibbs Free Energy 0.183512 Eh
Sum of electronic and zero-point Energies -573.223738 Eh
Sum of electronic and thermal Energies -573.210432 Eh
Sum of electronic and thermal Enthalpies -573.209488 Eh
Sum of electronic and thermal Free Energies -573.265642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0498 0.9973 -3.2130 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4093 -82.3963 -71.8438 -3.8549 -4.8909 -6.6805

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