GENERAL INFO

Title: 000220734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133204
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: -814.199208957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3474 -0.9247 -1.8358 2.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0070 -117.1032 -116.7486 13.6931 7.9440 2.9569

JOB |

Energies

Energy Value Units
SCF Done: -814.199143094 Eh
Zero-point correction 0.426017 Eh
Thermal correction to Energy 0.449880 Eh
Thermal correction to Enthalpy 0.450824 Eh
Thermal correction to Gibbs Free Energy 0.367127 Eh
Sum of electronic and zero-point Energies -813.773126 Eh
Sum of electronic and thermal Energies -813.749263 Eh
Sum of electronic and thermal Enthalpies -813.748319 Eh
Sum of electronic and thermal Free Energies -813.832016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3464 -0.2167 -2.0447 2.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1720 -118.8186 -114.8964 9.9520 12.2536 2.3231

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