GENERAL INFO

Title: 000000439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2
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: -552.834233762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2850 -3.8654 -0.3058 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3355 -74.4027 -71.2279 5.4680 2.8408 1.0549

JOB |

Energies

Energy Value Units
SCF Done: -552.834222808 Eh
Zero-point correction 0.160402 Eh
Thermal correction to Energy 0.171598 Eh
Thermal correction to Enthalpy 0.172542 Eh
Thermal correction to Gibbs Free Energy 0.120334 Eh
Sum of electronic and zero-point Energies -552.673821 Eh
Sum of electronic and thermal Energies -552.662625 Eh
Sum of electronic and thermal Enthalpies -552.661681 Eh
Sum of electronic and thermal Free Energies -552.713889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2723 -3.8766 0.1991 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7442 -74.1331 -71.5419 6.3856 2.1103 1.5228

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