GENERAL INFO

Title: 000226706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143790
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: -773.487601247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4533 0.0000 0.0000 0.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7059 -108.8839 -110.7468 -0.0001 0.0004 -4.5463

JOB |

Energies

Energy Value Units
SCF Done: -773.487554173 Eh
Zero-point correction 0.361880 Eh
Thermal correction to Energy 0.381433 Eh
Thermal correction to Enthalpy 0.382377 Eh
Thermal correction to Gibbs Free Energy 0.316106 Eh
Sum of electronic and zero-point Energies -773.125675 Eh
Sum of electronic and thermal Energies -773.106121 Eh
Sum of electronic and thermal Enthalpies -773.105177 Eh
Sum of electronic and thermal Free Energies -773.171448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4530 0.0000 0.0000 0.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7350 -109.2948 -110.3363 -0.0001 -0.0001 4.6116

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