GENERAL INFO

Title: 000229893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.064071009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0031 -0.1111 -1.4244 1.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5870 -103.4123 -112.2961 3.9806 -1.4266 -0.7154

JOB |

Energies

Energy Value Units
SCF Done: -739.064031066 Eh
Zero-point correction 0.421885 Eh
Thermal correction to Energy 0.443675 Eh
Thermal correction to Enthalpy 0.444619 Eh
Thermal correction to Gibbs Free Energy 0.368333 Eh
Sum of electronic and zero-point Energies -738.642146 Eh
Sum of electronic and thermal Energies -738.620356 Eh
Sum of electronic and thermal Enthalpies -738.619412 Eh
Sum of electronic and thermal Free Energies -738.695698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0173 -0.0333 -1.4182 1.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2043 -103.7298 -112.5415 3.9535 1.2978 0.3031

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