GENERAL INFO

Title: 000257306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161959
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: -724.767197940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7587 1.5940 0.0064 5.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2751 -100.9552 -96.5321 2.3981 -0.0201 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -724.767203837 Eh
Zero-point correction 0.241553 Eh
Thermal correction to Energy 0.256113 Eh
Thermal correction to Enthalpy 0.257057 Eh
Thermal correction to Gibbs Free Energy 0.200592 Eh
Sum of electronic and zero-point Energies -724.525650 Eh
Sum of electronic and thermal Energies -724.511091 Eh
Sum of electronic and thermal Enthalpies -724.510147 Eh
Sum of electronic and thermal Free Energies -724.566612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7764 -1.5286 -0.0061 5.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5632 -101.1127 -96.5321 -2.0288 0.0237 -0.0029

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