GENERAL INFO

Title: 000289575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO2
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: -438.633926013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3477 -0.0868 0.2393 2.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4463 -49.3799 -50.2974 -9.6704 -1.4180 -0.5917

JOB |

Energies

Energy Value Units
SCF Done: -438.633938350 Eh
Zero-point correction 0.142415 Eh
Thermal correction to Energy 0.152239 Eh
Thermal correction to Enthalpy 0.153183 Eh
Thermal correction to Gibbs Free Energy 0.107250 Eh
Sum of electronic and zero-point Energies -438.491523 Eh
Sum of electronic and thermal Energies -438.481700 Eh
Sum of electronic and thermal Enthalpies -438.480755 Eh
Sum of electronic and thermal Free Energies -438.526688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5917 2.2797 0.1714 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0473 -58.1180 -50.2907 12.3465 0.8077 -1.6988

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