GENERAL INFO

Title: 000296749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.195498457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2105 0.1518 -0.0489 1.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3955 -73.4285 -85.9217 -3.4220 -2.1240 -4.0257

JOB |

Energies

Energy Value Units
SCF Done: -578.195498039 Eh
Zero-point correction 0.233533 Eh
Thermal correction to Energy 0.244809 Eh
Thermal correction to Enthalpy 0.245753 Eh
Thermal correction to Gibbs Free Energy 0.195876 Eh
Sum of electronic and zero-point Energies -577.961965 Eh
Sum of electronic and thermal Energies -577.950689 Eh
Sum of electronic and thermal Enthalpies -577.949745 Eh
Sum of electronic and thermal Free Energies -577.999622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2088 0.1672 0.0507 1.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1682 -72.9806 -86.3483 3.1317 -2.3303 3.3471

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