GENERAL INFO

Title: 000008389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8751
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: -480.075717020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5464 -0.6772 0.5495 1.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9415 -65.2460 -69.8908 4.8575 0.6229 -1.0480

JOB |

Energies

Energy Value Units
SCF Done: -480.075717198 Eh
Zero-point correction 0.200805 Eh
Thermal correction to Energy 0.212256 Eh
Thermal correction to Enthalpy 0.213200 Eh
Thermal correction to Gibbs Free Energy 0.164558 Eh
Sum of electronic and zero-point Energies -479.874912 Eh
Sum of electronic and thermal Energies -479.863461 Eh
Sum of electronic and thermal Enthalpies -479.862517 Eh
Sum of electronic and thermal Free Energies -479.911159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5811 0.7161 0.4569 1.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3489 -64.7421 -70.0682 5.2052 -0.7374 0.6350

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