GENERAL INFO

Title: 000246659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O
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: -579.377648129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8648 -0.6473 0.4338 2.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7148 -83.5536 -85.5813 4.3238 0.4053 1.0050

JOB |

Energies

Energy Value Units
SCF Done: -579.377691794 Eh
Zero-point correction 0.250095 Eh
Thermal correction to Energy 0.264717 Eh
Thermal correction to Enthalpy 0.265662 Eh
Thermal correction to Gibbs Free Energy 0.208368 Eh
Sum of electronic and zero-point Energies -579.127597 Eh
Sum of electronic and thermal Energies -579.112974 Eh
Sum of electronic and thermal Enthalpies -579.112030 Eh
Sum of electronic and thermal Free Energies -579.169324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8298 0.6714 0.5345 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6706 -83.5822 -85.6017 4.0006 -0.8210 -1.1304

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