GENERAL INFO

Title: 000256114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO4
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: -970.735690138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3776 -0.9640 -1.0809 3.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2627 -131.9374 -121.4292 6.8716 7.9161 1.2022

JOB |

Energies

Energy Value Units
SCF Done: -970.735667113 Eh
Zero-point correction 0.231299 Eh
Thermal correction to Energy 0.248098 Eh
Thermal correction to Enthalpy 0.249042 Eh
Thermal correction to Gibbs Free Energy 0.184750 Eh
Sum of electronic and zero-point Energies -970.504368 Eh
Sum of electronic and thermal Energies -970.487569 Eh
Sum of electronic and thermal Enthalpies -970.486625 Eh
Sum of electronic and thermal Free Energies -970.550917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3707 -0.6451 -1.3152 3.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1878 -131.7974 -121.9182 6.2066 9.2046 -0.9846

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