GENERAL INFO

Title: 000293285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190680
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: -971.831725535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3280 -0.0723 -1.6897 6.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2859 -106.7274 -129.8980 -11.5641 -4.8655 2.8577

JOB |

Energies

Energy Value Units
SCF Done: -971.831743739 Eh
Zero-point correction 0.252884 Eh
Thermal correction to Energy 0.271908 Eh
Thermal correction to Enthalpy 0.272852 Eh
Thermal correction to Gibbs Free Energy 0.202351 Eh
Sum of electronic and zero-point Energies -971.578859 Eh
Sum of electronic and thermal Energies -971.559836 Eh
Sum of electronic and thermal Enthalpies -971.558891 Eh
Sum of electronic and thermal Free Energies -971.629393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2770 0.1085 1.8695 6.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7919 -108.5632 -129.4861 11.9746 6.3002 4.7783

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