GENERAL INFO

Title: 000001628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/781
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: -930.575522671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7673 -1.8386 0.0286 3.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0071 -102.0874 -111.1052 0.5398 0.0115 -0.1983

JOB |

Energies

Energy Value Units
SCF Done: -930.575521099 Eh
Zero-point correction 0.198478 Eh
Thermal correction to Energy 0.214153 Eh
Thermal correction to Enthalpy 0.215097 Eh
Thermal correction to Gibbs Free Energy 0.154289 Eh
Sum of electronic and zero-point Energies -930.377043 Eh
Sum of electronic and thermal Energies -930.361368 Eh
Sum of electronic and thermal Enthalpies -930.360424 Eh
Sum of electronic and thermal Free Energies -930.421232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7830 1.8151 0.0030 3.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2716 -102.1618 -111.1095 0.6021 0.0016 -0.0102

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