GENERAL INFO

Title: 000078614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 3
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: -704.010548155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1860 4.6878 -1.5521 5.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9982 -83.8836 -91.5698 -9.3953 3.1396 0.0236

JOB |

Energies

Energy Value Units
SCF Done: -704.010539604 Eh
Zero-point correction 0.176894 Eh
Thermal correction to Energy 0.189558 Eh
Thermal correction to Enthalpy 0.190503 Eh
Thermal correction to Gibbs Free Energy 0.137521 Eh
Sum of electronic and zero-point Energies -703.833645 Eh
Sum of electronic and thermal Energies -703.820981 Eh
Sum of electronic and thermal Enthalpies -703.820037 Eh
Sum of electronic and thermal Free Energies -703.873018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0794 -4.7498 1.5099 5.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2238 -83.4125 -91.9369 8.7629 -2.0977 0.8025

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