GENERAL INFO

Title: 000005202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -572.237972359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 -0.7936 -0.4637 1.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4205 -54.6868 -80.3786 -9.3481 2.1208 2.3148

JOB |

Energies

Energy Value Units
SCF Done: -572.237929064 Eh
Zero-point correction 0.203040 Eh
Thermal correction to Energy 0.215256 Eh
Thermal correction to Enthalpy 0.216200 Eh
Thermal correction to Gibbs Free Energy 0.164378 Eh
Sum of electronic and zero-point Energies -572.034889 Eh
Sum of electronic and thermal Energies -572.022673 Eh
Sum of electronic and thermal Enthalpies -572.021729 Eh
Sum of electronic and thermal Free Energies -572.073551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2571 0.8434 0.4963 1.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7062 -55.7626 -80.2091 10.8800 -1.5684 3.1364

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