GENERAL INFO

Title: 000256612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162527
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: -596.679174996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1373 3.5212 0.0314 3.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3480 -84.0313 -88.1240 -6.1413 0.3234 -0.0804

JOB |

Energies

Energy Value Units
SCF Done: -596.679178981 Eh
Zero-point correction 0.261928 Eh
Thermal correction to Energy 0.276320 Eh
Thermal correction to Enthalpy 0.277265 Eh
Thermal correction to Gibbs Free Energy 0.220283 Eh
Sum of electronic and zero-point Energies -596.417251 Eh
Sum of electronic and thermal Energies -596.402859 Eh
Sum of electronic and thermal Enthalpies -596.401914 Eh
Sum of electronic and thermal Free Energies -596.458896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1906 -3.5183 0.0665 3.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2137 -84.2292 -88.1245 -5.5112 -0.2712 0.0183

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