GENERAL INFO

Title: 000244473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149204
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: -737.835502643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 -1.3383 -0.5841 1.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1315 -111.1158 -104.4386 -7.8612 0.7731 -0.8323

JOB |

Energies

Energy Value Units
SCF Done: -737.835431293 Eh
Zero-point correction 0.398929 Eh
Thermal correction to Energy 0.420293 Eh
Thermal correction to Enthalpy 0.421237 Eh
Thermal correction to Gibbs Free Energy 0.344292 Eh
Sum of electronic and zero-point Energies -737.436502 Eh
Sum of electronic and thermal Energies -737.415139 Eh
Sum of electronic and thermal Enthalpies -737.414195 Eh
Sum of electronic and thermal Free Energies -737.491140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 -0.1901 -1.4478 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9301 -104.3781 -111.5033 -2.7136 7.3463 0.9123

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