GENERAL INFO

Title: 000122887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91734
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: -552.840893414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8916 1.2573 -0.0738 5.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3577 -63.8272 -70.7540 -5.7850 3.9176 -3.1703

JOB |

Energies

Energy Value Units
SCF Done: -552.840880002 Eh
Zero-point correction 0.160604 Eh
Thermal correction to Energy 0.171275 Eh
Thermal correction to Enthalpy 0.172220 Eh
Thermal correction to Gibbs Free Energy 0.123562 Eh
Sum of electronic and zero-point Energies -552.680276 Eh
Sum of electronic and thermal Energies -552.669605 Eh
Sum of electronic and thermal Enthalpies -552.668660 Eh
Sum of electronic and thermal Free Energies -552.717318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9190 -1.1471 -0.0013 5.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9788 -62.7320 -71.8392 6.8942 -0.0343 0.0119

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