GENERAL INFO

Title: 000087372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55962
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: -723.524951808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0808 -4.2016 -0.6118 4.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9930 -77.0476 -96.7714 -8.4227 -3.0354 -1.1046

JOB |

Energies

Energy Value Units
SCF Done: -723.524948463 Eh
Zero-point correction 0.221355 Eh
Thermal correction to Energy 0.234603 Eh
Thermal correction to Enthalpy 0.235548 Eh
Thermal correction to Gibbs Free Energy 0.181879 Eh
Sum of electronic and zero-point Energies -723.303593 Eh
Sum of electronic and thermal Energies -723.290345 Eh
Sum of electronic and thermal Enthalpies -723.289401 Eh
Sum of electronic and thermal Free Energies -723.343069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1816 4.1718 0.6298 4.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3908 -77.2985 -96.8036 8.0110 3.1020 -1.0536

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