GENERAL INFO

Title: 000031955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19886
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: -724.606616588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4748 -0.5813 2.5604 3.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3355 -85.2607 -96.9478 4.3737 7.4611 6.2254

JOB |

Energies

Energy Value Units
SCF Done: -724.606587019 Eh
Zero-point correction 0.236139 Eh
Thermal correction to Energy 0.252934 Eh
Thermal correction to Enthalpy 0.253878 Eh
Thermal correction to Gibbs Free Energy 0.190322 Eh
Sum of electronic and zero-point Energies -724.370448 Eh
Sum of electronic and thermal Energies -724.353653 Eh
Sum of electronic and thermal Enthalpies -724.352709 Eh
Sum of electronic and thermal Free Energies -724.416265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5460 0.5930 2.5154 3.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2351 -85.6907 -98.9802 3.5746 -6.0446 -3.3614

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