GENERAL INFO

Title: 000229716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135432
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: -739.059754784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5575 -1.4258 -0.7031 1.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7795 -111.0267 -107.5630 -7.3764 -0.8010 -2.1186

JOB |

Energies

Energy Value Units
SCF Done: -739.059705776 Eh
Zero-point correction 0.422134 Eh
Thermal correction to Energy 0.444050 Eh
Thermal correction to Enthalpy 0.444994 Eh
Thermal correction to Gibbs Free Energy 0.367201 Eh
Sum of electronic and zero-point Energies -738.637572 Eh
Sum of electronic and thermal Energies -738.615656 Eh
Sum of electronic and thermal Enthalpies -738.614712 Eh
Sum of electronic and thermal Free Energies -738.692505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5172 -0.1432 -1.5969 1.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6442 -106.5162 -112.5168 -1.9250 7.2310 -0.5443

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