GENERAL INFO

Title: 000272560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171144
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: -934.812608365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9510 -8.8582 -0.4070 10.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2588 -132.4770 -123.1992 -22.8028 -2.3241 -5.3815

JOB |

Energies

Energy Value Units
SCF Done: -934.812580022 Eh
Zero-point correction 0.257182 Eh
Thermal correction to Energy 0.274780 Eh
Thermal correction to Enthalpy 0.275724 Eh
Thermal correction to Gibbs Free Energy 0.210297 Eh
Sum of electronic and zero-point Energies -934.555398 Eh
Sum of electronic and thermal Energies -934.537800 Eh
Sum of electronic and thermal Enthalpies -934.536856 Eh
Sum of electronic and thermal Free Energies -934.602283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7499 -8.9347 0.8702 10.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2498 -132.1626 -123.8388 22.3942 -4.4499 5.9867

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