GENERAL INFO

Title: 000007785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.864991427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5973 -5.0094 0.8552 5.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8524 -115.7839 -105.1698 -30.3940 4.8707 0.0335

JOB |

Energies

Energy Value Units
SCF Done: -737.864996178 Eh
Zero-point correction 0.401719 Eh
Thermal correction to Energy 0.422554 Eh
Thermal correction to Enthalpy 0.423498 Eh
Thermal correction to Gibbs Free Energy 0.347450 Eh
Sum of electronic and zero-point Energies -737.463277 Eh
Sum of electronic and thermal Energies -737.442442 Eh
Sum of electronic and thermal Enthalpies -737.441498 Eh
Sum of electronic and thermal Free Energies -737.517546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5770 -5.0017 0.9124 5.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8337 -116.1079 -105.1992 -31.3134 5.4063 0.2591

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