GENERAL INFO

Title: 000032094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -894.650933569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2259 0.9270 -2.0241 3.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2309 -99.6759 -110.6364 -3.2444 -2.3830 -2.2408

JOB |

Energies

Energy Value Units
SCF Done: -894.650925805 Eh
Zero-point correction 0.221207 Eh
Thermal correction to Energy 0.237732 Eh
Thermal correction to Enthalpy 0.238676 Eh
Thermal correction to Gibbs Free Energy 0.175565 Eh
Sum of electronic and zero-point Energies -894.429719 Eh
Sum of electronic and thermal Energies -894.413194 Eh
Sum of electronic and thermal Enthalpies -894.412250 Eh
Sum of electronic and thermal Free Energies -894.475360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2276 -1.0335 -1.9690 3.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3983 -99.4824 -110.6797 -2.5710 2.1718 2.0250

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