GENERAL INFO

Title: 000257073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162087
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: -934.817374200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8647 -6.7966 0.0086 7.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8821 -133.4021 -107.5889 -20.6376 0.0214 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -934.817334172 Eh
Zero-point correction 0.255546 Eh
Thermal correction to Energy 0.271763 Eh
Thermal correction to Enthalpy 0.272707 Eh
Thermal correction to Gibbs Free Energy 0.211096 Eh
Sum of electronic and zero-point Energies -934.561788 Eh
Sum of electronic and thermal Energies -934.545571 Eh
Sum of electronic and thermal Enthalpies -934.544627 Eh
Sum of electronic and thermal Free Energies -934.606239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4215 -3.6280 -0.0070 7.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9039 -112.6736 -107.5915 6.3456 0.0218 -0.0011

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