GENERAL INFO

Title: 000151232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94518
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: -552.848572981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5009 -1.2866 0.0000 1.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6293 -61.9138 -75.1398 13.4271 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -552.848601970 Eh
Zero-point correction 0.161726 Eh
Thermal correction to Energy 0.172410 Eh
Thermal correction to Enthalpy 0.173354 Eh
Thermal correction to Gibbs Free Energy 0.125956 Eh
Sum of electronic and zero-point Energies -552.686876 Eh
Sum of electronic and thermal Energies -552.676192 Eh
Sum of electronic and thermal Enthalpies -552.675248 Eh
Sum of electronic and thermal Free Energies -552.722646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4416 -1.3529 0.0000 1.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3542 -63.0017 -75.1401 -12.9959 0.0004 -0.0001

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