GENERAL INFO

Title: 000228317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O
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: -662.707543479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5861 0.9473 1.7344 3.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2853 -102.2096 -104.0092 -4.0159 -5.3478 -3.4447

JOB |

Energies

Energy Value Units
SCF Done: -662.707569122 Eh
Zero-point correction 0.396640 Eh
Thermal correction to Energy 0.416188 Eh
Thermal correction to Enthalpy 0.417133 Eh
Thermal correction to Gibbs Free Energy 0.349179 Eh
Sum of electronic and zero-point Energies -662.310929 Eh
Sum of electronic and thermal Energies -662.291381 Eh
Sum of electronic and thermal Enthalpies -662.290437 Eh
Sum of electronic and thermal Free Energies -662.358390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5479 -0.9179 1.8057 3.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2517 -102.1185 -104.3903 -3.9557 5.5465 3.5482

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