GENERAL INFO

Title: 000108871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 1
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: -402.756105652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2907 3.3879 1.3484 6.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2222 -56.8720 -52.6948 -2.0926 -3.3636 -0.6681

JOB |

Energies

Energy Value Units
SCF Done: -402.756078103 Eh
Zero-point correction 0.163909 Eh
Thermal correction to Energy 0.174767 Eh
Thermal correction to Enthalpy 0.175711 Eh
Thermal correction to Gibbs Free Energy 0.127420 Eh
Sum of electronic and zero-point Energies -402.592169 Eh
Sum of electronic and thermal Energies -402.581311 Eh
Sum of electronic and thermal Enthalpies -402.580367 Eh
Sum of electronic and thermal Free Energies -402.628658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1974 -3.7659 -0.3087 6.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1103 -57.3934 -52.3793 4.0400 1.7586 0.7142

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