GENERAL INFO

Title: 000156389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -443.597935625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5251 -0.5589 0.8522 2.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0667 -53.7956 -52.2814 3.3217 -0.8612 0.9335

JOB |

Energies

Energy Value Units
SCF Done: -443.597892258 Eh
Zero-point correction 0.236746 Eh
Thermal correction to Energy 0.246177 Eh
Thermal correction to Enthalpy 0.247121 Eh
Thermal correction to Gibbs Free Energy 0.203284 Eh
Sum of electronic and zero-point Energies -443.361146 Eh
Sum of electronic and thermal Energies -443.351715 Eh
Sum of electronic and thermal Enthalpies -443.350771 Eh
Sum of electronic and thermal Free Energies -443.394608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3931 0.7572 -0.7078 2.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2254 -54.1037 -51.9435 -3.1945 1.1754 0.4997

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