GENERAL INFO

Title: 000122482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91915
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: -514.786358879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2175 1.3255 -1.3403 3.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3667 -63.2292 -62.9185 3.1971 4.8010 -0.5872

JOB |

Energies

Energy Value Units
SCF Done: -514.786332201 Eh
Zero-point correction 0.155704 Eh
Thermal correction to Energy 0.166193 Eh
Thermal correction to Enthalpy 0.167137 Eh
Thermal correction to Gibbs Free Energy 0.117094 Eh
Sum of electronic and zero-point Energies -514.630628 Eh
Sum of electronic and thermal Energies -514.620139 Eh
Sum of electronic and thermal Enthalpies -514.619195 Eh
Sum of electronic and thermal Free Energies -514.669238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1404 -1.8211 0.8537 3.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4675 -62.5158 -62.8320 -1.5576 -5.7026 -0.0586

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