GENERAL INFO

Title: 000080219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50772
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: -442.026005997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4582 3.6542 0.8220 7.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7788 -61.9924 -61.4518 10.6592 1.7316 -0.1103

JOB |

Energies

Energy Value Units
SCF Done: -442.026010758 Eh
Zero-point correction 0.196937 Eh
Thermal correction to Energy 0.207571 Eh
Thermal correction to Enthalpy 0.208515 Eh
Thermal correction to Gibbs Free Energy 0.160386 Eh
Sum of electronic and zero-point Energies -441.829074 Eh
Sum of electronic and thermal Energies -441.818440 Eh
Sum of electronic and thermal Enthalpies -441.817496 Eh
Sum of electronic and thermal Free Energies -441.865625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4764 3.7100 -0.1647 7.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9604 -62.0929 -61.3756 -11.2048 0.1553 -0.5738

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