GENERAL INFO

Title: 000074090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41649
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: -552.870811395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3755 -5.9165 1.4860 6.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7481 -68.5101 -71.7935 -13.4542 3.2539 3.1805

JOB |

Energies

Energy Value Units
SCF Done: -552.870805710 Eh
Zero-point correction 0.161159 Eh
Thermal correction to Energy 0.172454 Eh
Thermal correction to Enthalpy 0.173398 Eh
Thermal correction to Gibbs Free Energy 0.121816 Eh
Sum of electronic and zero-point Energies -552.709647 Eh
Sum of electronic and thermal Energies -552.698352 Eh
Sum of electronic and thermal Enthalpies -552.697408 Eh
Sum of electronic and thermal Free Energies -552.748990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2399 5.9608 1.6057 6.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3866 -69.4226 -71.9102 -12.7577 -3.3733 -3.1717

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