GENERAL INFO

Title: 000292524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181062
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: -596.612769639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0994 -0.0661 0.5728 2.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0863 -79.6158 -87.2636 -2.8120 5.4961 -0.6081

JOB |

Energies

Energy Value Units
SCF Done: -596.612709192 Eh
Zero-point correction 0.265031 Eh
Thermal correction to Energy 0.278604 Eh
Thermal correction to Enthalpy 0.279548 Eh
Thermal correction to Gibbs Free Energy 0.224203 Eh
Sum of electronic and zero-point Energies -596.347678 Eh
Sum of electronic and thermal Energies -596.334106 Eh
Sum of electronic and thermal Enthalpies -596.333161 Eh
Sum of electronic and thermal Free Energies -596.388506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0496 0.2669 0.6832 2.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7847 -79.9476 -87.7882 -3.0994 -4.1154 -0.9351

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