GENERAL INFO

Title: 000273024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.664543024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9633 -1.6072 -0.0684 3.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2226 -84.3930 -96.9848 -2.1556 -3.1531 -7.7893

JOB |

Energies

Energy Value Units
SCF Done: -724.664548569 Eh
Zero-point correction 0.240510 Eh
Thermal correction to Energy 0.255031 Eh
Thermal correction to Enthalpy 0.255975 Eh
Thermal correction to Gibbs Free Energy 0.196812 Eh
Sum of electronic and zero-point Energies -724.424039 Eh
Sum of electronic and thermal Energies -724.409518 Eh
Sum of electronic and thermal Enthalpies -724.408574 Eh
Sum of electronic and thermal Free Energies -724.467736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9624 -1.4544 -0.6899 3.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3280 -80.6684 -100.7553 -0.4976 -3.4305 -0.8572

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