GENERAL INFO

Title: 000080769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -968.602577031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2128 -2.5984 -0.0058 4.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9260 -120.0044 -117.9823 -11.2748 0.0068 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -968.602588616 Eh
Zero-point correction 0.202644 Eh
Thermal correction to Energy 0.218335 Eh
Thermal correction to Enthalpy 0.219280 Eh
Thermal correction to Gibbs Free Energy 0.160318 Eh
Sum of electronic and zero-point Energies -968.399944 Eh
Sum of electronic and thermal Energies -968.384253 Eh
Sum of electronic and thermal Enthalpies -968.383309 Eh
Sum of electronic and thermal Free Energies -968.442270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1579 2.6648 0.0058 4.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5077 -120.5022 -117.9823 10.2015 -0.0080 0.0176

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