GENERAL INFO

Title: 000221945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.868682660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4472 -1.4273 0.1492 1.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8765 -111.7994 -105.0527 -4.4125 -0.6876 1.3684

JOB |

Energies

Energy Value Units
SCF Done: -737.868857029 Eh
Zero-point correction 0.403590 Eh
Thermal correction to Energy 0.423687 Eh
Thermal correction to Enthalpy 0.424631 Eh
Thermal correction to Gibbs Free Energy 0.351093 Eh
Sum of electronic and zero-point Energies -737.465267 Eh
Sum of electronic and thermal Energies -737.445170 Eh
Sum of electronic and thermal Enthalpies -737.444226 Eh
Sum of electronic and thermal Free Energies -737.517764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4392 -1.2475 0.7143 1.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0532 -111.1050 -105.7131 3.0061 -3.3747 2.6236

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