GENERAL INFO

Title: 000117569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89448
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: -552.818176824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5999 -0.5214 0.4429 0.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9423 -76.6420 -69.8506 -7.7471 7.2237 3.0272

JOB |

Energies

Energy Value Units
SCF Done: -552.818194637 Eh
Zero-point correction 0.160668 Eh
Thermal correction to Energy 0.171742 Eh
Thermal correction to Enthalpy 0.172686 Eh
Thermal correction to Gibbs Free Energy 0.122087 Eh
Sum of electronic and zero-point Energies -552.657527 Eh
Sum of electronic and thermal Energies -552.646453 Eh
Sum of electronic and thermal Enthalpies -552.645509 Eh
Sum of electronic and thermal Free Energies -552.696108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6208 0.6484 0.1471 0.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7631 -76.8923 -68.8514 -11.0535 -2.5956 1.2320

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