GENERAL INFO

Title: 000266405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165910
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: -596.675835032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5989 1.3186 3.5113 3.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0730 -77.6662 -87.1819 2.3440 5.2739 -4.2091

JOB |

Energies

Energy Value Units
SCF Done: -596.675848740 Eh
Zero-point correction 0.263241 Eh
Thermal correction to Energy 0.277904 Eh
Thermal correction to Enthalpy 0.278848 Eh
Thermal correction to Gibbs Free Energy 0.221239 Eh
Sum of electronic and zero-point Energies -596.412608 Eh
Sum of electronic and thermal Energies -596.397945 Eh
Sum of electronic and thermal Enthalpies -596.397001 Eh
Sum of electronic and thermal Free Energies -596.454610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6554 -1.1920 3.5464 3.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0625 -77.4819 -87.5415 2.2330 -4.9035 3.9934

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