GENERAL INFO

Title: 000255721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO
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: -443.204286288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0329 0.6068 -0.4793 1.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8948 -62.7730 -63.0741 1.4571 -0.4984 4.5026

JOB |

Energies

Energy Value Units
SCF Done: -443.204281030 Eh
Zero-point correction 0.220783 Eh
Thermal correction to Energy 0.230604 Eh
Thermal correction to Enthalpy 0.231548 Eh
Thermal correction to Gibbs Free Energy 0.185892 Eh
Sum of electronic and zero-point Energies -442.983498 Eh
Sum of electronic and thermal Energies -442.973677 Eh
Sum of electronic and thermal Enthalpies -442.972733 Eh
Sum of electronic and thermal Free Energies -443.018389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 0.2184 -0.7803 1.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9079 -58.8071 -67.0779 1.1407 -0.6660 2.0364

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