GENERAL INFO

Title: 000275332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192025
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: -596.589248231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1577 0.1422 -0.1459 1.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2270 -78.4020 -86.1296 3.7905 -4.8799 -2.8602

JOB |

Energies

Energy Value Units
SCF Done: -596.589266053 Eh
Zero-point correction 0.261446 Eh
Thermal correction to Energy 0.276504 Eh
Thermal correction to Enthalpy 0.277448 Eh
Thermal correction to Gibbs Free Energy 0.215865 Eh
Sum of electronic and zero-point Energies -596.327820 Eh
Sum of electronic and thermal Energies -596.312762 Eh
Sum of electronic and thermal Enthalpies -596.311818 Eh
Sum of electronic and thermal Free Energies -596.373401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1648 0.1174 0.1043 1.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1388 -78.2458 -86.7648 -4.0806 -4.2944 1.9558

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