GENERAL INFO

Title: 000000803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1340
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: -704.111615386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2623 2.1956 -0.9174 2.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6880 -69.6356 -99.1447 -7.7824 -1.7102 0.8969

JOB |

Energies

Energy Value Units
SCF Done: -704.111622158 Eh
Zero-point correction 0.177163 Eh
Thermal correction to Energy 0.190112 Eh
Thermal correction to Enthalpy 0.191057 Eh
Thermal correction to Gibbs Free Energy 0.134494 Eh
Sum of electronic and zero-point Energies -703.934459 Eh
Sum of electronic and thermal Energies -703.921510 Eh
Sum of electronic and thermal Enthalpies -703.920566 Eh
Sum of electronic and thermal Free Energies -703.977128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4037 2.2272 -0.7790 2.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5525 -70.7806 -98.9366 -7.6998 -1.9667 2.5052

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