GENERAL INFO

Title: 000244468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.834779074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0935 0.2735 1.3494 1.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1286 -105.9963 -109.7794 4.3195 4.7688 -3.2856

JOB |

Energies

Energy Value Units
SCF Done: -737.834876107 Eh
Zero-point correction 0.399491 Eh
Thermal correction to Energy 0.421607 Eh
Thermal correction to Enthalpy 0.422551 Eh
Thermal correction to Gibbs Free Energy 0.342995 Eh
Sum of electronic and zero-point Energies -737.435385 Eh
Sum of electronic and thermal Energies -737.413269 Eh
Sum of electronic and thermal Enthalpies -737.412325 Eh
Sum of electronic and thermal Free Energies -737.491881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0988 0.6256 -1.2259 1.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0592 -104.2176 -111.5965 -0.4461 -6.3920 1.0460

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