GENERAL INFO

Title: 000221942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O2
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: -736.675992029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8606 -1.4329 0.5568 1.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5020 -110.4080 -103.6718 0.0780 -1.2242 2.3888

JOB |

Energies

Energy Value Units
SCF Done: -736.675971919 Eh
Zero-point correction 0.383330 Eh
Thermal correction to Energy 0.401465 Eh
Thermal correction to Enthalpy 0.402409 Eh
Thermal correction to Gibbs Free Energy 0.333550 Eh
Sum of electronic and zero-point Energies -736.292642 Eh
Sum of electronic and thermal Energies -736.274507 Eh
Sum of electronic and thermal Enthalpies -736.273563 Eh
Sum of electronic and thermal Free Energies -736.342422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8331 -1.5459 -0.1483 1.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4545 -110.9098 -102.9442 -0.0054 -1.1225 -0.3236

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