GENERAL INFO

Title: 000081045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 2
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: -739.059146439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0262 0.8194 -1.6077 2.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1282 -101.8149 -114.0236 -6.4284 6.7656 3.7257

JOB |

Energies

Energy Value Units
SCF Done: -739.059122191 Eh
Zero-point correction 0.422836 Eh
Thermal correction to Energy 0.445182 Eh
Thermal correction to Enthalpy 0.446126 Eh
Thermal correction to Gibbs Free Energy 0.367186 Eh
Sum of electronic and zero-point Energies -738.636286 Eh
Sum of electronic and thermal Energies -738.613940 Eh
Sum of electronic and thermal Enthalpies -738.612996 Eh
Sum of electronic and thermal Free Energies -738.691936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1416 0.4855 -1.6646 2.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9641 -99.8779 -114.4256 -3.7380 7.8296 1.2077

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