GENERAL INFO

Title: 000267185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -913.923865421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3786 -6.8285 -0.0569 6.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7123 -118.6259 -112.0247 -5.6393 -1.2589 -2.6357

JOB |

Energies

Energy Value Units
SCF Done: -913.923793125 Eh
Zero-point correction 0.260133 Eh
Thermal correction to Energy 0.278163 Eh
Thermal correction to Enthalpy 0.279107 Eh
Thermal correction to Gibbs Free Energy 0.209983 Eh
Sum of electronic and zero-point Energies -913.663660 Eh
Sum of electronic and thermal Energies -913.645630 Eh
Sum of electronic and thermal Enthalpies -913.644686 Eh
Sum of electronic and thermal Free Energies -913.713810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2947 6.2786 2.3821 6.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8302 -114.9614 -114.0210 3.2971 2.4799 -3.3585

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