GENERAL INFO

Title: 000135028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -723.527533295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8155 -1.4609 0.3766 5.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6850 -103.6361 -92.2521 0.0905 0.4745 7.9311

JOB |

Energies

Energy Value Units
SCF Done: -723.527524595 Eh
Zero-point correction 0.217760 Eh
Thermal correction to Energy 0.232017 Eh
Thermal correction to Enthalpy 0.232961 Eh
Thermal correction to Gibbs Free Energy 0.176013 Eh
Sum of electronic and zero-point Energies -723.309765 Eh
Sum of electronic and thermal Energies -723.295507 Eh
Sum of electronic and thermal Enthalpies -723.294563 Eh
Sum of electronic and thermal Free Energies -723.351511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8275 -1.4524 0.2254 5.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7848 -105.0818 -90.8516 -0.5653 0.5316 6.6916

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