GENERAL INFO

Title: 000207783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 2
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: -724.745458366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9216 -0.4042 -1.8120 3.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2344 -99.3677 -88.2398 -10.1197 4.0068 4.4661

JOB |

Energies

Energy Value Units
SCF Done: -724.745455001 Eh
Zero-point correction 0.242077 Eh
Thermal correction to Energy 0.256633 Eh
Thermal correction to Enthalpy 0.257577 Eh
Thermal correction to Gibbs Free Energy 0.200357 Eh
Sum of electronic and zero-point Energies -724.503378 Eh
Sum of electronic and thermal Energies -724.488822 Eh
Sum of electronic and thermal Enthalpies -724.487878 Eh
Sum of electronic and thermal Free Energies -724.545098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9212 1.8575 0.0291 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6490 -86.5932 -101.9172 1.2759 -10.2665 0.9214

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