GENERAL INFO

Title: 000232654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138956
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: -724.742542413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0926 0.6016 -0.6804 2.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5658 -98.8881 -90.1598 -7.2428 -2.7598 -4.4808

JOB |

Energies

Energy Value Units
SCF Done: -724.742469959 Eh
Zero-point correction 0.240520 Eh
Thermal correction to Energy 0.255647 Eh
Thermal correction to Enthalpy 0.256591 Eh
Thermal correction to Gibbs Free Energy 0.196536 Eh
Sum of electronic and zero-point Energies -724.501950 Eh
Sum of electronic and thermal Energies -724.486823 Eh
Sum of electronic and thermal Enthalpies -724.485879 Eh
Sum of electronic and thermal Free Energies -724.545934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1111 -0.7657 0.4010 2.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3504 -95.5007 -93.3673 6.2680 4.8614 -6.0495

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