GENERAL INFO

Title: 000019112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 2
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: -648.590414157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6101 0.0016 -2.2820 4.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8307 -73.8606 -88.4056 -0.0078 3.2815 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -648.590411365 Eh
Zero-point correction 0.224661 Eh
Thermal correction to Energy 0.237909 Eh
Thermal correction to Enthalpy 0.238853 Eh
Thermal correction to Gibbs Free Energy 0.183934 Eh
Sum of electronic and zero-point Energies -648.365750 Eh
Sum of electronic and thermal Energies -648.352503 Eh
Sum of electronic and thermal Enthalpies -648.351559 Eh
Sum of electronic and thermal Free Energies -648.406477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5994 -0.0034 -2.2989 4.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7260 -73.8607 -88.2455 -0.0014 3.1888 -0.0127

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