GENERAL INFO

Title: 000221448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132836
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: -596.657833623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 -3.9026 -0.4531 3.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3436 -86.0866 -83.0459 4.1199 0.8018 -5.1854

JOB |

Energies

Energy Value Units
SCF Done: -596.657830108 Eh
Zero-point correction 0.263237 Eh
Thermal correction to Energy 0.277991 Eh
Thermal correction to Enthalpy 0.278935 Eh
Thermal correction to Gibbs Free Energy 0.220372 Eh
Sum of electronic and zero-point Energies -596.394593 Eh
Sum of electronic and thermal Energies -596.379839 Eh
Sum of electronic and thermal Enthalpies -596.378895 Eh
Sum of electronic and thermal Free Energies -596.437458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0493 3.9272 0.1419 3.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4674 -87.2492 -82.2252 -3.6109 -0.5675 -4.7725

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