GENERAL INFO

Title: 000017459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11692
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: -703.991744826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0057 -2.5853 -0.0441 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2550 -77.9424 -89.4756 5.9046 -0.1347 0.2679

JOB |

Energies

Energy Value Units
SCF Done: -703.991743749 Eh
Zero-point correction 0.174439 Eh
Thermal correction to Energy 0.188037 Eh
Thermal correction to Enthalpy 0.188981 Eh
Thermal correction to Gibbs Free Energy 0.132227 Eh
Sum of electronic and zero-point Energies -703.817304 Eh
Sum of electronic and thermal Energies -703.803707 Eh
Sum of electronic and thermal Enthalpies -703.802763 Eh
Sum of electronic and thermal Free Energies -703.859517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0116 2.5834 0.0035 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2262 -77.9514 -89.4804 6.0911 0.0420 0.0170

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