GENERAL INFO

Title: 000163486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -934.802188473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0569 -2.8057 -1.9176 5.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0722 -108.6097 -129.4643 7.6760 8.0718 6.1446

JOB |

Energies

Energy Value Units
SCF Done: -934.802180909 Eh
Zero-point correction 0.258613 Eh
Thermal correction to Energy 0.274810 Eh
Thermal correction to Enthalpy 0.275754 Eh
Thermal correction to Gibbs Free Energy 0.215308 Eh
Sum of electronic and zero-point Energies -934.543568 Eh
Sum of electronic and thermal Energies -934.527371 Eh
Sum of electronic and thermal Enthalpies -934.526427 Eh
Sum of electronic and thermal Free Energies -934.586873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0475 2.7874 1.9637 5.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5279 -108.0484 -129.9192 -7.0647 -7.4599 5.9403

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