GENERAL INFO

Title: 000124662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90652
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: -724.736739694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4597 -0.7685 0.8102 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6874 -97.9239 -96.0239 9.5709 6.6112 -6.0497

JOB |

Energies

Energy Value Units
SCF Done: -724.736789011 Eh
Zero-point correction 0.240826 Eh
Thermal correction to Energy 0.255850 Eh
Thermal correction to Enthalpy 0.256794 Eh
Thermal correction to Gibbs Free Energy 0.198738 Eh
Sum of electronic and zero-point Energies -724.495963 Eh
Sum of electronic and thermal Energies -724.480939 Eh
Sum of electronic and thermal Enthalpies -724.479995 Eh
Sum of electronic and thermal Free Energies -724.538051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4084 -0.2368 1.2837 4.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7602 -102.1660 -91.4564 11.6949 2.7353 -2.0617

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