GENERAL INFO

Title: 000135447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 2
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: -733.031411815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2896 0.1434 -0.1678 0.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8027 -111.2922 -106.3417 3.9797 2.4314 8.7105

JOB |

Energies

Energy Value Units
SCF Done: -733.031395030 Eh
Zero-point correction 0.308762 Eh
Thermal correction to Energy 0.327970 Eh
Thermal correction to Enthalpy 0.328914 Eh
Thermal correction to Gibbs Free Energy 0.259186 Eh
Sum of electronic and zero-point Energies -732.722633 Eh
Sum of electronic and thermal Energies -732.703425 Eh
Sum of electronic and thermal Enthalpies -732.702481 Eh
Sum of electronic and thermal Free Energies -732.772209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 -0.1215 0.1628 0.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3538 -110.3788 -106.7540 -5.4590 -1.4027 8.7987

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