GENERAL INFO

Title: 000237459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O3
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: -814.162994753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3125 -0.7936 -0.1064 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9582 -129.9317 -109.8331 13.5082 3.2000 -9.1269

JOB |

Energies

Energy Value Units
SCF Done: -814.163023699 Eh
Zero-point correction 0.427995 Eh
Thermal correction to Energy 0.450775 Eh
Thermal correction to Enthalpy 0.451719 Eh
Thermal correction to Gibbs Free Energy 0.371254 Eh
Sum of electronic and zero-point Energies -813.735029 Eh
Sum of electronic and thermal Energies -813.712248 Eh
Sum of electronic and thermal Enthalpies -813.711304 Eh
Sum of electronic and thermal Free Energies -813.791770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3216 -0.7926 -0.0849 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2718 -130.0012 -109.3537 13.6737 2.9925 -8.6092

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