GENERAL INFO

Title: 000293662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190365
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: -443.224493086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9636 0.3583 -0.0695 1.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2987 -66.8132 -61.0304 -0.7013 0.6193 -0.4360

JOB |

Energies

Energy Value Units
SCF Done: -443.224475854 Eh
Zero-point correction 0.216954 Eh
Thermal correction to Energy 0.228690 Eh
Thermal correction to Enthalpy 0.229634 Eh
Thermal correction to Gibbs Free Energy 0.178732 Eh
Sum of electronic and zero-point Energies -443.007522 Eh
Sum of electronic and thermal Energies -442.995786 Eh
Sum of electronic and thermal Enthalpies -442.994841 Eh
Sum of electronic and thermal Free Energies -443.045743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9763 0.3307 -0.0062 1.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1847 -66.8812 -61.0631 -0.3584 0.0167 -0.0270

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