GENERAL INFO

Title: 000255098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156808
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: -596.641990853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9125 1.2137 2.6091 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1292 -82.3451 -89.7085 5.3553 -8.4386 1.2171

JOB |

Energies

Energy Value Units
SCF Done: -596.641948516 Eh
Zero-point correction 0.261381 Eh
Thermal correction to Energy 0.276453 Eh
Thermal correction to Enthalpy 0.277397 Eh
Thermal correction to Gibbs Free Energy 0.216809 Eh
Sum of electronic and zero-point Energies -596.380567 Eh
Sum of electronic and thermal Energies -596.365495 Eh
Sum of electronic and thermal Enthalpies -596.364551 Eh
Sum of electronic and thermal Free Energies -596.425139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8591 0.5491 2.8603 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2726 -83.4161 -89.2686 7.1690 -6.3920 2.9098

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