GENERAL INFO

Title: 000281801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.898764409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9298 3.1442 -3.5155 5.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8017 -97.5544 -118.8500 -8.4363 20.7891 4.4267

JOB |

Energies

Energy Value Units
SCF Done: -838.898743707 Eh
Zero-point correction 0.259889 Eh
Thermal correction to Energy 0.275995 Eh
Thermal correction to Enthalpy 0.276939 Eh
Thermal correction to Gibbs Free Energy 0.214767 Eh
Sum of electronic and zero-point Energies -838.638855 Eh
Sum of electronic and thermal Energies -838.622749 Eh
Sum of electronic and thermal Enthalpies -838.621805 Eh
Sum of electronic and thermal Free Energies -838.683977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9678 -3.8855 2.6313 5.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8595 -101.1947 -114.9544 12.4661 -17.3933 8.6413

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