GENERAL INFO

Title: 000036380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -514.821161099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4255 1.6524 -0.2314 2.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6874 -63.9783 -68.0946 4.0870 -1.9696 -0.8189

JOB |

Energies

Energy Value Units
SCF Done: -514.821139064 Eh
Zero-point correction 0.155937 Eh
Thermal correction to Energy 0.166580 Eh
Thermal correction to Enthalpy 0.167524 Eh
Thermal correction to Gibbs Free Energy 0.117661 Eh
Sum of electronic and zero-point Energies -514.665202 Eh
Sum of electronic and thermal Energies -514.654559 Eh
Sum of electronic and thermal Enthalpies -514.653615 Eh
Sum of electronic and thermal Free Energies -514.703478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2551 -1.8002 0.0237 2.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8505 -62.3275 -68.3057 6.4088 0.0097 0.0410

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