GENERAL INFO

Title: 000274446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169881
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: -443.188192558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0819 -0.2995 -0.1295 1.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4837 -62.4340 -61.7490 1.4340 1.5891 -0.1163

JOB |

Energies

Energy Value Units
SCF Done: -443.188209920 Eh
Zero-point correction 0.218539 Eh
Thermal correction to Energy 0.229221 Eh
Thermal correction to Enthalpy 0.230165 Eh
Thermal correction to Gibbs Free Energy 0.183542 Eh
Sum of electronic and zero-point Energies -442.969671 Eh
Sum of electronic and thermal Energies -442.958989 Eh
Sum of electronic and thermal Enthalpies -442.958045 Eh
Sum of electronic and thermal Free Energies -443.004668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0967 -0.2618 0.0734 1.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2507 -62.5349 -61.8872 -1.3037 1.3958 0.2256

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