GENERAL INFO

Title: 000251223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154249
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: -694.947283711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4257 0.3748 -0.5958 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0525 -97.9366 -95.2578 -0.9276 8.8151 1.0576

JOB |

Energies

Energy Value Units
SCF Done: -694.947333566 Eh
Zero-point correction 0.305545 Eh
Thermal correction to Energy 0.322622 Eh
Thermal correction to Enthalpy 0.323566 Eh
Thermal correction to Gibbs Free Energy 0.259980 Eh
Sum of electronic and zero-point Energies -694.641788 Eh
Sum of electronic and thermal Energies -694.624712 Eh
Sum of electronic and thermal Enthalpies -694.623768 Eh
Sum of electronic and thermal Free Energies -694.687354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4416 -0.1108 -0.6611 1.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2430 -96.1899 -96.9270 4.7561 7.5524 1.4689

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