GENERAL INFO

Title: 000289267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183528
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: -724.676609945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1954 -0.3338 0.1131 0.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7710 -100.5679 -90.8867 13.2621 0.1553 1.8659

JOB |

Energies

Energy Value Units
SCF Done: -724.676608389 Eh
Zero-point correction 0.238957 Eh
Thermal correction to Energy 0.254814 Eh
Thermal correction to Enthalpy 0.255758 Eh
Thermal correction to Gibbs Free Energy 0.194253 Eh
Sum of electronic and zero-point Energies -724.437651 Eh
Sum of electronic and thermal Energies -724.421794 Eh
Sum of electronic and thermal Enthalpies -724.420850 Eh
Sum of electronic and thermal Free Energies -724.482356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0730 -0.3841 0.0970 0.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6589 -91.5641 -91.0380 10.1422 -2.1054 2.8547

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