GENERAL INFO

Title: 000250517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.325614480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3725 0.8549 -1.2570 1.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0203 -69.8680 -81.6128 0.5123 1.3146 -2.8424

JOB |

Energies

Energy Value Units
SCF Done: -541.325606179 Eh
Zero-point correction 0.245974 Eh
Thermal correction to Energy 0.258615 Eh
Thermal correction to Enthalpy 0.259559 Eh
Thermal correction to Gibbs Free Energy 0.205422 Eh
Sum of electronic and zero-point Energies -541.079632 Eh
Sum of electronic and thermal Energies -541.066991 Eh
Sum of electronic and thermal Enthalpies -541.066047 Eh
Sum of electronic and thermal Free Energies -541.120185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 -0.9551 1.2031 1.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9854 -69.5382 -82.1799 -0.0963 -1.2408 -1.8329

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