GENERAL INFO

Title: 000067024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38947
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: -704.146119092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9399 -2.4487 0.1674 2.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1096 -76.2185 -88.9036 0.5300 -0.1549 -0.9699

JOB |

Energies

Energy Value Units
SCF Done: -704.146149074 Eh
Zero-point correction 0.177547 Eh
Thermal correction to Energy 0.189730 Eh
Thermal correction to Enthalpy 0.190674 Eh
Thermal correction to Gibbs Free Energy 0.139272 Eh
Sum of electronic and zero-point Energies -703.968602 Eh
Sum of electronic and thermal Energies -703.956419 Eh
Sum of electronic and thermal Enthalpies -703.955475 Eh
Sum of electronic and thermal Free Energies -704.006877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0708 2.4000 0.0005 2.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7348 -76.3578 -88.9790 -1.2617 0.0139 0.0043

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