GENERAL INFO

Title: 000284309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180051
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: -579.402208380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9001 -0.9945 -0.1397 1.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9557 -74.4971 -86.8177 5.2817 -0.1238 2.3785

JOB |

Energies

Energy Value Units
SCF Done: -579.402191542 Eh
Zero-point correction 0.254740 Eh
Thermal correction to Energy 0.267369 Eh
Thermal correction to Enthalpy 0.268313 Eh
Thermal correction to Gibbs Free Energy 0.216046 Eh
Sum of electronic and zero-point Energies -579.147451 Eh
Sum of electronic and thermal Energies -579.134823 Eh
Sum of electronic and thermal Enthalpies -579.133879 Eh
Sum of electronic and thermal Free Energies -579.186145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9129 0.9651 -0.2290 1.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6263 -74.7371 -86.7963 -4.9530 2.1416 -2.3609

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