GENERAL INFO

Title: 000286314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178609
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: -733.017071992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9729 -0.8616 1.1154 1.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2455 -99.2292 -105.6499 -1.8669 -0.4919 -2.1087

JOB |

Energies

Energy Value Units
SCF Done: -733.017094301 Eh
Zero-point correction 0.313472 Eh
Thermal correction to Energy 0.330496 Eh
Thermal correction to Enthalpy 0.331440 Eh
Thermal correction to Gibbs Free Energy 0.268910 Eh
Sum of electronic and zero-point Energies -732.703622 Eh
Sum of electronic and thermal Energies -732.686598 Eh
Sum of electronic and thermal Enthalpies -732.685654 Eh
Sum of electronic and thermal Free Energies -732.748184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9977 0.3322 1.3516 1.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2488 -101.8924 -102.9347 -2.3370 0.1752 3.7467

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