GENERAL INFO

Title: 000090406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -437.438339344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6626 1.5264 0.0013 2.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6343 -49.0583 -54.8623 -12.5316 -0.0015 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -437.438323912 Eh
Zero-point correction 0.121418 Eh
Thermal correction to Energy 0.129505 Eh
Thermal correction to Enthalpy 0.130449 Eh
Thermal correction to Gibbs Free Energy 0.089103 Eh
Sum of electronic and zero-point Energies -437.316905 Eh
Sum of electronic and thermal Energies -437.308819 Eh
Sum of electronic and thermal Enthalpies -437.307874 Eh
Sum of electronic and thermal Free Energies -437.349221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5953 1.5967 -0.0006 2.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4508 -50.1097 -54.8620 12.5722 0.0019 0.0026

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