GENERAL INFO

Title: 000260803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160474
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: -724.701670157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3866 -2.0897 -0.2281 4.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9462 -90.5383 -96.1142 -12.1179 -2.9135 -2.7475

JOB |

Energies

Energy Value Units
SCF Done: -724.701672156 Eh
Zero-point correction 0.239627 Eh
Thermal correction to Energy 0.255221 Eh
Thermal correction to Enthalpy 0.256166 Eh
Thermal correction to Gibbs Free Energy 0.196730 Eh
Sum of electronic and zero-point Energies -724.462045 Eh
Sum of electronic and thermal Energies -724.446451 Eh
Sum of electronic and thermal Enthalpies -724.445507 Eh
Sum of electronic and thermal Free Energies -724.504942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0654 -2.6674 -0.1317 4.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4941 -94.0735 -95.9888 -12.1148 -2.5889 -2.4415

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