GENERAL INFO

Title: 000026421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -443.250914551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8055 3.2252 -0.5628 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5604 -64.3465 -61.0160 -6.5200 0.1684 0.4217

JOB |

Energies

Energy Value Units
SCF Done: -443.250910345 Eh
Zero-point correction 0.220840 Eh
Thermal correction to Energy 0.231347 Eh
Thermal correction to Enthalpy 0.232291 Eh
Thermal correction to Gibbs Free Energy 0.184569 Eh
Sum of electronic and zero-point Energies -443.030070 Eh
Sum of electronic and thermal Energies -443.019564 Eh
Sum of electronic and thermal Enthalpies -443.018620 Eh
Sum of electronic and thermal Free Energies -443.066341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7426 -3.2825 0.5409 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2940 -64.7620 -61.0003 6.5401 -0.1006 0.3669

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