GENERAL INFO

Title: 000284301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180062
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: -579.392571850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 0.4705 -1.2561 1.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0993 -79.0980 -86.3163 -1.2509 -1.6745 2.5193

JOB |

Energies

Energy Value Units
SCF Done: -579.392549683 Eh
Zero-point correction 0.252200 Eh
Thermal correction to Energy 0.265348 Eh
Thermal correction to Enthalpy 0.266292 Eh
Thermal correction to Gibbs Free Energy 0.212377 Eh
Sum of electronic and zero-point Energies -579.140350 Eh
Sum of electronic and thermal Energies -579.127202 Eh
Sum of electronic and thermal Enthalpies -579.126257 Eh
Sum of electronic and thermal Free Energies -579.180172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1341 -0.4276 1.2808 1.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9392 -79.5399 -85.5934 1.6708 0.1037 2.8920

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