GENERAL INFO

Title: 000156459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -441.994246802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1520 -0.1231 -0.4430 1.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3526 -61.1401 -63.1409 1.4589 -4.1776 4.7466

JOB |

Energies

Energy Value Units
SCF Done: -441.994203599 Eh
Zero-point correction 0.197740 Eh
Thermal correction to Energy 0.206898 Eh
Thermal correction to Enthalpy 0.207843 Eh
Thermal correction to Gibbs Free Energy 0.163692 Eh
Sum of electronic and zero-point Energies -441.796463 Eh
Sum of electronic and thermal Energies -441.787305 Eh
Sum of electronic and thermal Enthalpies -441.786361 Eh
Sum of electronic and thermal Free Energies -441.830511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1445 -0.1353 -0.4590 1.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0817 -60.6613 -63.7823 1.0755 -4.0091 4.6703

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