GENERAL INFO

Title: 000069156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42614
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: -514.715197371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2078 2.5107 -0.0791 4.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9865 -63.2625 -65.9921 5.7856 1.0287 2.8922

JOB |

Energies

Energy Value Units
SCF Done: -514.715195386 Eh
Zero-point correction 0.155622 Eh
Thermal correction to Energy 0.165530 Eh
Thermal correction to Enthalpy 0.166474 Eh
Thermal correction to Gibbs Free Energy 0.119815 Eh
Sum of electronic and zero-point Energies -514.559573 Eh
Sum of electronic and thermal Energies -514.549666 Eh
Sum of electronic and thermal Enthalpies -514.548722 Eh
Sum of electronic and thermal Free Energies -514.595381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7303 3.1786 -0.0055 4.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4711 -65.5206 -65.7312 -5.4417 1.7083 -2.8155

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