GENERAL INFO

Title: 000131263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1 O 4
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: -778.036028775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6855 3.6615 -0.0059 5.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4712 -105.8388 -89.6988 -7.1811 0.0506 0.0286

JOB |

Energies

Energy Value Units
SCF Done: -778.036026988 Eh
Zero-point correction 0.157553 Eh
Thermal correction to Energy 0.170223 Eh
Thermal correction to Enthalpy 0.171167 Eh
Thermal correction to Gibbs Free Energy 0.117223 Eh
Sum of electronic and zero-point Energies -777.878474 Eh
Sum of electronic and thermal Energies -777.865804 Eh
Sum of electronic and thermal Enthalpies -777.864860 Eh
Sum of electronic and thermal Free Energies -777.918804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7084 -3.6320 -0.0112 5.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2982 -106.0491 -89.6988 -7.1672 -0.0728 -0.0580

Report data Creative Commons License
This HTML file Creative Commons License