GENERAL INFO

Title: 000139431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71368
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: -724.735441658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3087 0.9187 0.9781 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0145 -90.1253 -103.6523 -2.6145 5.8049 -2.1480

JOB |

Energies

Energy Value Units
SCF Done: -724.735428883 Eh
Zero-point correction 0.241635 Eh
Thermal correction to Energy 0.256304 Eh
Thermal correction to Enthalpy 0.257248 Eh
Thermal correction to Gibbs Free Energy 0.198720 Eh
Sum of electronic and zero-point Energies -724.493794 Eh
Sum of electronic and thermal Energies -724.479125 Eh
Sum of electronic and thermal Enthalpies -724.478181 Eh
Sum of electronic and thermal Free Energies -724.536709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1537 0.9290 -1.2788 2.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6246 -102.8846 -91.7637 4.2986 2.0770 5.3639

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