GENERAL INFO

Title: 000056800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35271
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: -968.479927568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7049 -0.0116 -0.0008 10.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4225 -108.8169 -114.9635 14.1558 -0.0058 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -968.479927653 Eh
Zero-point correction 0.202107 Eh
Thermal correction to Energy 0.217499 Eh
Thermal correction to Enthalpy 0.218443 Eh
Thermal correction to Gibbs Free Energy 0.159065 Eh
Sum of electronic and zero-point Energies -968.277820 Eh
Sum of electronic and thermal Energies -968.262429 Eh
Sum of electronic and thermal Enthalpies -968.261485 Eh
Sum of electronic and thermal Free Energies -968.320862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7039 0.1481 0.0008 10.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2775 -109.2251 -114.9632 -13.8320 -0.0048 0.0002

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