GENERAL INFO

Title: 000227908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.535435158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1375 -1.8162 -1.1927 2.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2334 -113.6650 -109.7853 -0.6656 -4.6701 0.5075

JOB |

Energies

Energy Value Units
SCF Done: -773.535460880 Eh
Zero-point correction 0.362865 Eh
Thermal correction to Energy 0.381989 Eh
Thermal correction to Enthalpy 0.382933 Eh
Thermal correction to Gibbs Free Energy 0.315099 Eh
Sum of electronic and zero-point Energies -773.172596 Eh
Sum of electronic and thermal Energies -773.153472 Eh
Sum of electronic and thermal Enthalpies -773.152528 Eh
Sum of electronic and thermal Free Energies -773.220362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1928 -2.1332 0.2092 2.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2218 -112.1319 -111.6912 -3.8176 -3.4587 2.3933

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