GENERAL INFO

Title: 000098127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 1
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: -657.930718327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4579 -2.7282 -0.9750 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5441 -105.9627 -92.1572 4.4521 1.8390 -1.2729

JOB |

Energies

Energy Value Units
SCF Done: -657.930669357 Eh
Zero-point correction 0.309958 Eh
Thermal correction to Energy 0.325815 Eh
Thermal correction to Enthalpy 0.326759 Eh
Thermal correction to Gibbs Free Energy 0.265458 Eh
Sum of electronic and zero-point Energies -657.620711 Eh
Sum of electronic and thermal Energies -657.604855 Eh
Sum of electronic and thermal Enthalpies -657.603911 Eh
Sum of electronic and thermal Free Energies -657.665212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4748 -2.8695 0.3327 3.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4831 -105.7867 -92.2560 -4.6256 0.9266 -2.1353

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