GENERAL INFO

Title: 000251242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155190
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: -737.870657256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5957 1.2396 -1.2482 1.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4841 -108.9004 -108.9799 -1.9719 0.5341 4.2330

JOB |

Energies

Energy Value Units
SCF Done: -737.870565542 Eh
Zero-point correction 0.402685 Eh
Thermal correction to Energy 0.421804 Eh
Thermal correction to Enthalpy 0.422749 Eh
Thermal correction to Gibbs Free Energy 0.353946 Eh
Sum of electronic and zero-point Energies -737.467881 Eh
Sum of electronic and thermal Energies -737.448761 Eh
Sum of electronic and thermal Enthalpies -737.447817 Eh
Sum of electronic and thermal Free Energies -737.516620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5505 1.1272 -1.3691 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4968 -108.3424 -109.7605 -1.9497 1.2508 4.2200

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