GENERAL INFO

Title: 000159149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96620
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: -657.939756080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2184 3.4504 0.9426 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2492 -100.8130 -98.4575 8.8433 3.1368 -1.3458

JOB |

Energies

Energy Value Units
SCF Done: -657.939682613 Eh
Zero-point correction 0.308873 Eh
Thermal correction to Energy 0.324982 Eh
Thermal correction to Enthalpy 0.325926 Eh
Thermal correction to Gibbs Free Energy 0.266186 Eh
Sum of electronic and zero-point Energies -657.630810 Eh
Sum of electronic and thermal Energies -657.614700 Eh
Sum of electronic and thermal Enthalpies -657.613756 Eh
Sum of electronic and thermal Free Energies -657.673497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1768 3.4820 -0.8773 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2007 -99.9091 -98.8987 -9.0755 2.1639 2.1849

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