GENERAL INFO

Title: 000037087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.076201786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7605 0.3710 0.7242 1.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8918 -64.6159 -69.3340 0.0112 -0.9286 3.4318

JOB |

Energies

Energy Value Units
SCF Done: -480.076195098 Eh
Zero-point correction 0.202310 Eh
Thermal correction to Energy 0.213575 Eh
Thermal correction to Enthalpy 0.214519 Eh
Thermal correction to Gibbs Free Energy 0.164800 Eh
Sum of electronic and zero-point Energies -479.873885 Eh
Sum of electronic and thermal Energies -479.862620 Eh
Sum of electronic and thermal Enthalpies -479.861676 Eh
Sum of electronic and thermal Free Energies -479.911395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7632 -0.3543 0.7259 1.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6828 -64.5277 -69.3711 0.3041 0.9476 -3.3522

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