GENERAL INFO

Title: 000236492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4
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: -971.986970111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9049 -0.0002 0.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4097 -103.9710 -124.3603 -0.0008 0.0039 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -971.986970111 Eh
Zero-point correction 0.256511 Eh
Thermal correction to Energy 0.274780 Eh
Thermal correction to Enthalpy 0.275724 Eh
Thermal correction to Gibbs Free Energy 0.209684 Eh
Sum of electronic and zero-point Energies -971.730459 Eh
Sum of electronic and thermal Energies -971.712190 Eh
Sum of electronic and thermal Enthalpies -971.711246 Eh
Sum of electronic and thermal Free Energies -971.777286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9049 0.0002 0.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4097 -103.7510 -124.3603 0.0000 0.0039 0.0020

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