GENERAL INFO

Title: 000243856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147377
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: -443.139465130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9904 -0.5414 -0.1009 1.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4069 -56.2371 -62.8320 1.7719 -1.5479 -2.3653

JOB |

Energies

Energy Value Units
SCF Done: -443.139449044 Eh
Zero-point correction 0.213991 Eh
Thermal correction to Energy 0.226424 Eh
Thermal correction to Enthalpy 0.227368 Eh
Thermal correction to Gibbs Free Energy 0.175953 Eh
Sum of electronic and zero-point Energies -442.925458 Eh
Sum of electronic and thermal Energies -442.913025 Eh
Sum of electronic and thermal Enthalpies -442.912081 Eh
Sum of electronic and thermal Free Energies -442.963496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7245 0.8648 0.1051 1.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8601 -56.1211 -62.3402 -0.7302 0.3732 -3.4282

Report data Creative Commons License
This HTML file Creative Commons License