GENERAL INFO

Title: 000253099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158566
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: -733.070529774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6823 -2.8049 -0.2630 5.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4290 -100.1949 -102.8700 -3.1468 -17.6366 -4.7381

JOB |

Energies

Energy Value Units
SCF Done: -733.070537066 Eh
Zero-point correction 0.316419 Eh
Thermal correction to Energy 0.331882 Eh
Thermal correction to Enthalpy 0.332826 Eh
Thermal correction to Gibbs Free Energy 0.272788 Eh
Sum of electronic and zero-point Energies -732.754118 Eh
Sum of electronic and thermal Energies -732.738655 Eh
Sum of electronic and thermal Enthalpies -732.737711 Eh
Sum of electronic and thermal Free Energies -732.797749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7233 -2.7474 -0.0644 5.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3135 -100.4869 -103.9398 -3.5522 -18.5311 -5.1160

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