GENERAL INFO

Title: 000292170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181309
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: -724.710891008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0468 -1.6252 2.4797 2.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0602 -89.3319 -90.8790 3.4902 -3.7183 -4.1988

JOB |

Energies

Energy Value Units
SCF Done: -724.710882250 Eh
Zero-point correction 0.241025 Eh
Thermal correction to Energy 0.256101 Eh
Thermal correction to Enthalpy 0.257045 Eh
Thermal correction to Gibbs Free Energy 0.197480 Eh
Sum of electronic and zero-point Energies -724.469857 Eh
Sum of electronic and thermal Energies -724.454782 Eh
Sum of electronic and thermal Enthalpies -724.453838 Eh
Sum of electronic and thermal Free Energies -724.513402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1199 1.6748 2.4442 2.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7456 -88.7534 -91.5509 4.3015 3.0441 4.0237

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