GENERAL INFO

Title: 000195849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135135
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: -733.011254676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5426 4.0362 -1.2930 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6754 -111.1621 -101.5360 -2.8052 3.2803 -3.5869

JOB |

Energies

Energy Value Units
SCF Done: -733.011368675 Eh
Zero-point correction 0.309988 Eh
Thermal correction to Energy 0.327261 Eh
Thermal correction to Enthalpy 0.328205 Eh
Thermal correction to Gibbs Free Energy 0.266900 Eh
Sum of electronic and zero-point Energies -732.701380 Eh
Sum of electronic and thermal Energies -732.684108 Eh
Sum of electronic and thermal Enthalpies -732.683164 Eh
Sum of electronic and thermal Free Energies -732.744468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6318 -4.0035 1.3517 4.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1888 -111.8649 -101.7856 3.1492 -2.6584 -3.0836

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