GENERAL INFO

Title: 000232044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192625
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: -733.071251766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 0.5890 4.4034 4.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4088 -91.2291 -108.2098 0.0787 -0.0011 0.7570

JOB |

Energies

Energy Value Units
SCF Done: -733.071200684 Eh
Zero-point correction 0.307805 Eh
Thermal correction to Energy 0.327750 Eh
Thermal correction to Enthalpy 0.328694 Eh
Thermal correction to Gibbs Free Energy 0.258157 Eh
Sum of electronic and zero-point Energies -732.763395 Eh
Sum of electronic and thermal Energies -732.743451 Eh
Sum of electronic and thermal Enthalpies -732.742507 Eh
Sum of electronic and thermal Free Energies -732.813044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 -0.9717 -4.3354 4.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4098 -91.3210 -108.7412 -0.0356 0.0118 -0.9991

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