GENERAL INFO

Title: 000220173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
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: -799.597094250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1437 -0.7679 -0.0588 3.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2860 -88.2226 -110.3379 -8.1351 -3.4361 0.6620

JOB |

Energies

Energy Value Units
SCF Done: -799.597096784 Eh
Zero-point correction 0.229405 Eh
Thermal correction to Energy 0.244433 Eh
Thermal correction to Enthalpy 0.245377 Eh
Thermal correction to Gibbs Free Energy 0.185479 Eh
Sum of electronic and zero-point Energies -799.367692 Eh
Sum of electronic and thermal Energies -799.352664 Eh
Sum of electronic and thermal Enthalpies -799.351720 Eh
Sum of electronic and thermal Free Energies -799.411617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1276 0.8327 -0.0183 3.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3295 -88.0796 -110.3309 7.9706 2.5420 -1.1206

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