GENERAL INFO

Title: 000096007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -553.984195854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4329 1.9522 0.0661 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6656 -62.8439 -74.4429 9.2015 0.6367 0.2998

JOB |

Energies

Energy Value Units
SCF Done: -553.984183923 Eh
Zero-point correction 0.182210 Eh
Thermal correction to Energy 0.194210 Eh
Thermal correction to Enthalpy 0.195155 Eh
Thermal correction to Gibbs Free Energy 0.143912 Eh
Sum of electronic and zero-point Energies -553.801974 Eh
Sum of electronic and thermal Energies -553.789974 Eh
Sum of electronic and thermal Enthalpies -553.789029 Eh
Sum of electronic and thermal Free Energies -553.840272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4688 1.9265 0.0094 2.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2363 -63.3327 -74.4682 9.1149 0.0253 -0.0036

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