GENERAL INFO

Title: 000233005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO3
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: -934.872250037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0871 -1.9652 -0.8223 2.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1406 -107.9344 -131.8811 -0.0816 0.1500 8.3224

JOB |

Energies

Energy Value Units
SCF Done: -934.872243611 Eh
Zero-point correction 0.259216 Eh
Thermal correction to Energy 0.275591 Eh
Thermal correction to Enthalpy 0.276536 Eh
Thermal correction to Gibbs Free Energy 0.214104 Eh
Sum of electronic and zero-point Energies -934.613027 Eh
Sum of electronic and thermal Energies -934.596652 Eh
Sum of electronic and thermal Enthalpies -934.595708 Eh
Sum of electronic and thermal Free Energies -934.658140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9650 -0.1102 0.8199 2.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1373 -103.1458 -131.9339 -0.1775 -8.2007 -0.3337

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