GENERAL INFO

Title: 000221933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130363
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: -695.024612412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5436 0.1779 -1.7214 1.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4348 -92.8255 -99.0774 -3.1822 -0.3821 1.9649

JOB |

Energies

Energy Value Units
SCF Done: -695.024548195 Eh
Zero-point correction 0.307157 Eh
Thermal correction to Energy 0.324354 Eh
Thermal correction to Enthalpy 0.325298 Eh
Thermal correction to Gibbs Free Energy 0.258925 Eh
Sum of electronic and zero-point Energies -694.717391 Eh
Sum of electronic and thermal Energies -694.700195 Eh
Sum of electronic and thermal Enthalpies -694.699250 Eh
Sum of electronic and thermal Free Energies -694.765623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3343 -0.0688 1.7816 1.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4413 -93.7308 -99.7364 2.4876 -0.2228 -0.8353

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