GENERAL INFO

Title: 000094157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61951
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: -443.212625592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4196 -1.4822 1.5806 2.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8036 -60.4383 -64.9236 -4.1054 7.8960 2.3404

JOB |

Energies

Energy Value Units
SCF Done: -443.212601447 Eh
Zero-point correction 0.217462 Eh
Thermal correction to Energy 0.228972 Eh
Thermal correction to Enthalpy 0.229916 Eh
Thermal correction to Gibbs Free Energy 0.178843 Eh
Sum of electronic and zero-point Energies -442.995140 Eh
Sum of electronic and thermal Energies -442.983630 Eh
Sum of electronic and thermal Enthalpies -442.982686 Eh
Sum of electronic and thermal Free Energies -443.033759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3268 1.5653 -1.5215 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0293 -60.7901 -65.3628 4.3716 -7.4436 2.8859

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