GENERAL INFO

Title: 000278559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176862
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: -443.222731510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2127 0.2863 0.4773 1.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0314 -60.4596 -65.5552 -1.1300 1.8453 3.4249

JOB |

Energies

Energy Value Units
SCF Done: -443.222684638 Eh
Zero-point correction 0.222251 Eh
Thermal correction to Energy 0.231656 Eh
Thermal correction to Enthalpy 0.232600 Eh
Thermal correction to Gibbs Free Energy 0.187522 Eh
Sum of electronic and zero-point Energies -443.000433 Eh
Sum of electronic and thermal Energies -442.991028 Eh
Sum of electronic and thermal Enthalpies -442.990084 Eh
Sum of electronic and thermal Free Energies -443.035163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1989 -0.4512 -0.3733 1.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9888 -58.9211 -67.1444 0.5061 -1.9866 1.1274

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