GENERAL INFO

Title: 000225625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134459
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: -934.869765719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4436 1.7401 0.0000 2.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8518 -113.0921 -126.6335 0.7232 -0.0007 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -934.869765010 Eh
Zero-point correction 0.257350 Eh
Thermal correction to Energy 0.274777 Eh
Thermal correction to Enthalpy 0.275722 Eh
Thermal correction to Gibbs Free Energy 0.210364 Eh
Sum of electronic and zero-point Energies -934.612415 Eh
Sum of electronic and thermal Energies -934.594988 Eh
Sum of electronic and thermal Enthalpies -934.594043 Eh
Sum of electronic and thermal Free Energies -934.659401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4396 1.7434 -0.0002 2.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3188 -113.0238 -126.6336 -0.3586 0.0012 -0.0003

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