GENERAL INFO

Title: 000227871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.661787711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9384 -3.3186 -2.3653 4.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0860 -89.0354 -83.0602 9.3309 6.7786 -1.4976

JOB |

Energies

Energy Value Units
SCF Done: -596.661778377 Eh
Zero-point correction 0.262572 Eh
Thermal correction to Energy 0.277792 Eh
Thermal correction to Enthalpy 0.278736 Eh
Thermal correction to Gibbs Free Energy 0.219551 Eh
Sum of electronic and zero-point Energies -596.399206 Eh
Sum of electronic and thermal Energies -596.383986 Eh
Sum of electronic and thermal Enthalpies -596.383042 Eh
Sum of electronic and thermal Free Energies -596.442227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8413 -4.0512 0.6066 4.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5771 -88.2111 -84.7166 11.1049 -1.4083 3.9798

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