GENERAL INFO

Title: 000278112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.015141382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -0.4662 0.0227 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5959 -99.0709 -101.4542 4.3208 -2.7628 4.9140

JOB |

Energies

Energy Value Units
SCF Done: -733.015122518 Eh
Zero-point correction 0.313536 Eh
Thermal correction to Energy 0.330595 Eh
Thermal correction to Enthalpy 0.331539 Eh
Thermal correction to Gibbs Free Energy 0.268722 Eh
Sum of electronic and zero-point Energies -732.701586 Eh
Sum of electronic and thermal Energies -732.684527 Eh
Sum of electronic and thermal Enthalpies -732.683583 Eh
Sum of electronic and thermal Free Energies -732.746400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3836 0.4715 0.1280 0.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1885 -97.4672 -103.5019 3.2122 3.3621 -4.1303

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