GENERAL INFO

Title: 000162213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.269745817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6899 0.7554 1.9979 2.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6519 -95.3781 -99.9875 -2.0084 -6.4730 -2.2412

JOB |

Energies

Energy Value Units
SCF Done: -660.269759456 Eh
Zero-point correction 0.353470 Eh
Thermal correction to Energy 0.370531 Eh
Thermal correction to Enthalpy 0.371476 Eh
Thermal correction to Gibbs Free Energy 0.310138 Eh
Sum of electronic and zero-point Energies -659.916289 Eh
Sum of electronic and thermal Energies -659.899228 Eh
Sum of electronic and thermal Enthalpies -659.898284 Eh
Sum of electronic and thermal Free Energies -659.959621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 0.6914 2.0579 2.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3142 -95.2327 -100.3893 -1.7751 -6.5686 -2.1305

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