GENERAL INFO

Title: 000253018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158634
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: -443.141297340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5310 1.8139 0.3310 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0608 -71.0439 -60.3019 8.2998 -1.0832 0.6165

JOB |

Energies

Energy Value Units
SCF Done: -443.141319122 Eh
Zero-point correction 0.214999 Eh
Thermal correction to Energy 0.227537 Eh
Thermal correction to Enthalpy 0.228481 Eh
Thermal correction to Gibbs Free Energy 0.175278 Eh
Sum of electronic and zero-point Energies -442.926321 Eh
Sum of electronic and thermal Energies -442.913782 Eh
Sum of electronic and thermal Enthalpies -442.912838 Eh
Sum of electronic and thermal Free Energies -442.966041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6416 1.7813 -0.3103 1.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8311 -69.7266 -60.4023 -8.5992 -1.1583 -0.8719

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