GENERAL INFO

Title: 000259309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160326
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: -971.898524399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5501 0.4020 -0.0338 1.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3512 -118.6419 -112.4291 -2.7921 3.2393 4.1404

JOB |

Energies

Energy Value Units
SCF Done: -971.898458979 Eh
Zero-point correction 0.255326 Eh
Thermal correction to Energy 0.272998 Eh
Thermal correction to Enthalpy 0.273942 Eh
Thermal correction to Gibbs Free Energy 0.208431 Eh
Sum of electronic and zero-point Energies -971.643133 Eh
Sum of electronic and thermal Energies -971.625461 Eh
Sum of electronic and thermal Enthalpies -971.624517 Eh
Sum of electronic and thermal Free Energies -971.690028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5589 0.2601 0.2609 1.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5467 -110.8622 -121.0860 -1.2848 1.9909 1.6146

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