GENERAL INFO

Title: 000283739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -694.869708662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7182 -0.1773 -1.4633 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1147 -86.2542 -92.5890 8.5078 -8.0135 1.9639

JOB |

Energies

Energy Value Units
SCF Done: -694.869724988 Eh
Zero-point correction 0.305963 Eh
Thermal correction to Energy 0.323653 Eh
Thermal correction to Enthalpy 0.324598 Eh
Thermal correction to Gibbs Free Energy 0.260869 Eh
Sum of electronic and zero-point Energies -694.563762 Eh
Sum of electronic and thermal Energies -694.546071 Eh
Sum of electronic and thermal Enthalpies -694.545127 Eh
Sum of electronic and thermal Free Energies -694.608856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6776 0.2209 1.4767 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7945 -87.8489 -92.1484 -11.2423 7.3432 2.4560

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