GENERAL INFO

Title: 000083189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 3
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: -858.722151761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7539 6.8746 0.4589 7.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8063 -111.4846 -114.2637 6.6437 1.8642 -1.2047

JOB |

Energies

Energy Value Units
SCF Done: -858.722168873 Eh
Zero-point correction 0.245898 Eh
Thermal correction to Energy 0.262196 Eh
Thermal correction to Enthalpy 0.263141 Eh
Thermal correction to Gibbs Free Energy 0.202626 Eh
Sum of electronic and zero-point Energies -858.476270 Eh
Sum of electronic and thermal Energies -858.459972 Eh
Sum of electronic and thermal Enthalpies -858.459028 Eh
Sum of electronic and thermal Free Energies -858.519543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6175 6.9295 -0.4306 7.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7078 -112.2422 -114.2633 -6.3578 1.8223 1.3500

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