GENERAL INFO

Title: 000278351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177044
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: -596.644553886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2587 -0.9090 0.0023 2.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9137 -76.5091 -88.3982 2.9669 2.2568 -5.0871

JOB |

Energies

Energy Value Units
SCF Done: -596.644537179 Eh
Zero-point correction 0.262660 Eh
Thermal correction to Energy 0.277654 Eh
Thermal correction to Enthalpy 0.278598 Eh
Thermal correction to Gibbs Free Energy 0.220766 Eh
Sum of electronic and zero-point Energies -596.381878 Eh
Sum of electronic and thermal Energies -596.366883 Eh
Sum of electronic and thermal Enthalpies -596.365939 Eh
Sum of electronic and thermal Free Energies -596.423771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2123 0.8958 -0.4821 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4496 -75.3172 -90.0568 1.8644 -3.5885 -2.2035

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