GENERAL INFO

Title: 000032318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19631
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: -724.628459332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1619 0.5713 2.6721 4.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5781 -96.0719 -93.1275 -3.8366 -10.1757 1.4698

JOB |

Energies

Energy Value Units
SCF Done: -724.628467674 Eh
Zero-point correction 0.241099 Eh
Thermal correction to Energy 0.255294 Eh
Thermal correction to Enthalpy 0.256238 Eh
Thermal correction to Gibbs Free Energy 0.198053 Eh
Sum of electronic and zero-point Energies -724.387369 Eh
Sum of electronic and thermal Energies -724.373174 Eh
Sum of electronic and thermal Enthalpies -724.372230 Eh
Sum of electronic and thermal Free Energies -724.430414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0239 -2.8608 0.3648 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7510 -92.9733 -96.3613 -10.8661 -1.8221 0.3623

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