GENERAL INFO

Title: 000268552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164345
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: -914.050774289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 -1.0406 -0.4330 1.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4425 -114.7512 -115.3016 13.9116 0.8337 3.1509

JOB |

Energies

Energy Value Units
SCF Done: -914.050765002 Eh
Zero-point correction 0.261819 Eh
Thermal correction to Energy 0.279591 Eh
Thermal correction to Enthalpy 0.280535 Eh
Thermal correction to Gibbs Free Energy 0.215875 Eh
Sum of electronic and zero-point Energies -913.788946 Eh
Sum of electronic and thermal Energies -913.771174 Eh
Sum of electronic and thermal Enthalpies -913.770230 Eh
Sum of electronic and thermal Free Energies -913.834890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 -1.0607 0.3838 1.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9694 -114.2643 -115.6522 -13.7378 0.0877 -3.5984

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