GENERAL INFO

Title: 000080208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50788
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: -514.714055156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4564 -0.0144 -0.6674 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9477 -61.8740 -64.9389 -0.0506 0.5924 -0.1542

JOB |

Energies

Energy Value Units
SCF Done: -514.714054912 Eh
Zero-point correction 0.156383 Eh
Thermal correction to Energy 0.166390 Eh
Thermal correction to Enthalpy 0.167334 Eh
Thermal correction to Gibbs Free Energy 0.116213 Eh
Sum of electronic and zero-point Energies -514.557672 Eh
Sum of electronic and thermal Energies -514.547665 Eh
Sum of electronic and thermal Enthalpies -514.546721 Eh
Sum of electronic and thermal Free Energies -514.597842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4566 -0.0059 -0.6662 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8225 -61.8725 -64.9604 0.0452 -0.6139 0.1361

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