GENERAL INFO

Title: 000282710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177734
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: -934.874914030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4482 -5.7234 3.8173 7.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6860 -123.4272 -120.4268 15.2323 -13.0564 4.5375

JOB |

Energies

Energy Value Units
SCF Done: -934.874849107 Eh
Zero-point correction 0.258461 Eh
Thermal correction to Energy 0.275602 Eh
Thermal correction to Enthalpy 0.276546 Eh
Thermal correction to Gibbs Free Energy 0.210926 Eh
Sum of electronic and zero-point Energies -934.616388 Eh
Sum of electronic and thermal Energies -934.599247 Eh
Sum of electronic and thermal Enthalpies -934.598303 Eh
Sum of electronic and thermal Free Energies -934.663923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7931 -6.6552 -1.3858 7.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3490 -124.1148 -117.5914 19.6830 1.7044 -1.8573

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