GENERAL INFO

Title: 000228917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.554430559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1541 -1.4297 -1.2082 2.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3438 -100.1337 -102.4373 -4.6451 -9.3158 -0.9514

JOB |

Energies

Energy Value Units
SCF Done: -698.554398344 Eh
Zero-point correction 0.373915 Eh
Thermal correction to Energy 0.392014 Eh
Thermal correction to Enthalpy 0.392959 Eh
Thermal correction to Gibbs Free Energy 0.325284 Eh
Sum of electronic and zero-point Energies -698.180483 Eh
Sum of electronic and thermal Energies -698.162384 Eh
Sum of electronic and thermal Enthalpies -698.161440 Eh
Sum of electronic and thermal Free Energies -698.229114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1666 0.7956 1.6785 2.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5928 -101.4181 -101.0932 -7.8138 -6.8495 -1.4220

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