GENERAL INFO

Title: 000251323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.873625438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 1.3577 1.3823 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9712 -94.8525 -94.1307 -1.5434 0.1648 -8.4816

JOB |

Energies

Energy Value Units
SCF Done: -619.873535186 Eh
Zero-point correction 0.305173 Eh
Thermal correction to Energy 0.320267 Eh
Thermal correction to Enthalpy 0.321211 Eh
Thermal correction to Gibbs Free Energy 0.261607 Eh
Sum of electronic and zero-point Energies -619.568362 Eh
Sum of electronic and thermal Energies -619.553269 Eh
Sum of electronic and thermal Enthalpies -619.552324 Eh
Sum of electronic and thermal Free Energies -619.611928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 -1.3219 -1.4319 1.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7450 -94.1526 -94.7433 0.4175 -1.2530 -8.2967

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