GENERAL INFO

Title: 000228735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142141
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: -739.046904221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5111 2.1029 1.0173 2.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3142 -113.5123 -110.4855 -2.7643 -2.5085 -5.4556

JOB |

Energies

Energy Value Units
SCF Done: -739.046903704 Eh
Zero-point correction 0.422225 Eh
Thermal correction to Energy 0.444546 Eh
Thermal correction to Enthalpy 0.445491 Eh
Thermal correction to Gibbs Free Energy 0.366846 Eh
Sum of electronic and zero-point Energies -738.624679 Eh
Sum of electronic and thermal Energies -738.602357 Eh
Sum of electronic and thermal Enthalpies -738.601413 Eh
Sum of electronic and thermal Free Energies -738.680058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 -2.1076 -0.9961 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3494 -113.6871 -110.3384 2.8447 2.5074 -5.3741

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