GENERAL INFO

Title: 000055932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 5
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: -930.381692507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4418 -1.7743 0.0002 6.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7588 -97.1606 -110.8867 26.9208 0.0020 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -930.381699769 Eh
Zero-point correction 0.196236 Eh
Thermal correction to Energy 0.211888 Eh
Thermal correction to Enthalpy 0.212832 Eh
Thermal correction to Gibbs Free Energy 0.151850 Eh
Sum of electronic and zero-point Energies -930.185464 Eh
Sum of electronic and thermal Energies -930.169812 Eh
Sum of electronic and thermal Enthalpies -930.168868 Eh
Sum of electronic and thermal Free Energies -930.229850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3951 -1.9353 0.0002 6.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1708 -98.3079 -110.8867 27.3265 0.0019 0.0021

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