GENERAL INFO

Title: 000076959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48383
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: -514.805600138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0144 5.0893 -0.0248 5.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9938 -56.3801 -68.2633 -6.7198 0.1226 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -514.805596107 Eh
Zero-point correction 0.156524 Eh
Thermal correction to Energy 0.165994 Eh
Thermal correction to Enthalpy 0.166938 Eh
Thermal correction to Gibbs Free Energy 0.121860 Eh
Sum of electronic and zero-point Energies -514.649073 Eh
Sum of electronic and thermal Energies -514.639602 Eh
Sum of electronic and thermal Enthalpies -514.638658 Eh
Sum of electronic and thermal Free Energies -514.683736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0367 -5.0760 -0.0248 5.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2576 -57.0606 -68.2632 -7.1004 -0.1206 -0.0014

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