GENERAL INFO

Title: 000270694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7NO5
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: -967.326406743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0220 3.5214 -0.0019 5.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1098 -112.1922 -113.1526 -14.4959 0.0117 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -967.326408133 Eh
Zero-point correction 0.181286 Eh
Thermal correction to Energy 0.196754 Eh
Thermal correction to Enthalpy 0.197699 Eh
Thermal correction to Gibbs Free Energy 0.137182 Eh
Sum of electronic and zero-point Energies -967.145122 Eh
Sum of electronic and thermal Energies -967.129654 Eh
Sum of electronic and thermal Enthalpies -967.128710 Eh
Sum of electronic and thermal Free Energies -967.189226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9988 -3.5478 0.0019 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9716 -112.2204 -113.1525 14.6228 -0.0116 -0.0019

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