GENERAL INFO

Title: 000058732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38166
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: -893.339852346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6377 -1.2712 -0.0015 4.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4715 -97.1367 -109.6115 -18.0130 0.0022 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -893.339852827 Eh
Zero-point correction 0.198271 Eh
Thermal correction to Energy 0.213532 Eh
Thermal correction to Enthalpy 0.214476 Eh
Thermal correction to Gibbs Free Energy 0.154899 Eh
Sum of electronic and zero-point Energies -893.141582 Eh
Sum of electronic and thermal Energies -893.126321 Eh
Sum of electronic and thermal Enthalpies -893.125377 Eh
Sum of electronic and thermal Free Energies -893.184954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6454 -1.2429 0.0015 4.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1741 -97.4547 -109.6115 18.1982 0.0025 -0.0038

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