GENERAL INFO

Title: 000078869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51838
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: -514.769662354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0057 -1.8157 0.4202 2.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9578 -57.5560 -64.9144 4.7977 1.2517 -0.1744

JOB |

Energies

Energy Value Units
SCF Done: -514.769645195 Eh
Zero-point correction 0.155302 Eh
Thermal correction to Energy 0.165359 Eh
Thermal correction to Enthalpy 0.166303 Eh
Thermal correction to Gibbs Free Energy 0.119711 Eh
Sum of electronic and zero-point Energies -514.614343 Eh
Sum of electronic and thermal Energies -514.604286 Eh
Sum of electronic and thermal Enthalpies -514.603342 Eh
Sum of electronic and thermal Free Energies -514.649935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9441 1.8492 0.4162 2.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6086 -58.1077 -64.9256 5.3647 -1.2630 0.1888

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