GENERAL INFO

Title: 000006682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -893.449181198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6738 2.4061 -0.0418 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1952 -108.5359 -111.2706 -0.8615 -1.7436 0.2616

JOB |

Energies

Energy Value Units
SCF Done: -893.449173546 Eh
Zero-point correction 0.199879 Eh
Thermal correction to Energy 0.214902 Eh
Thermal correction to Enthalpy 0.215847 Eh
Thermal correction to Gibbs Free Energy 0.158302 Eh
Sum of electronic and zero-point Energies -893.249294 Eh
Sum of electronic and thermal Energies -893.234271 Eh
Sum of electronic and thermal Enthalpies -893.233327 Eh
Sum of electronic and thermal Free Energies -893.290871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7204 -2.3534 0.0325 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7275 -108.5774 -111.2714 1.6709 1.7041 0.3156

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