GENERAL INFO

Title: 000223376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131871
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: -443.225821690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3886 3.6803 1.1074 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6485 -65.4233 -63.7908 -0.2068 0.7893 -0.5034

JOB |

Energies

Energy Value Units
SCF Done: -443.225821209 Eh
Zero-point correction 0.216567 Eh
Thermal correction to Energy 0.229060 Eh
Thermal correction to Enthalpy 0.230004 Eh
Thermal correction to Gibbs Free Energy 0.177720 Eh
Sum of electronic and zero-point Energies -443.009254 Eh
Sum of electronic and thermal Energies -442.996761 Eh
Sum of electronic and thermal Enthalpies -442.995817 Eh
Sum of electronic and thermal Free Energies -443.048102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3428 3.5983 1.3626 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7187 -65.6159 -64.0603 -0.3367 1.0317 -0.9708

Report data Creative Commons License
This HTML file Creative Commons License