GENERAL INFO

Title: 000094038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 1
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: -661.481297257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4946 -0.5270 -1.6890 1.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5990 -99.5557 -104.0478 2.2653 1.5003 -4.4251

JOB |

Energies

Energy Value Units
SCF Done: -661.481276109 Eh
Zero-point correction 0.377853 Eh
Thermal correction to Energy 0.394003 Eh
Thermal correction to Enthalpy 0.394947 Eh
Thermal correction to Gibbs Free Energy 0.337359 Eh
Sum of electronic and zero-point Energies -661.103423 Eh
Sum of electronic and thermal Energies -661.087273 Eh
Sum of electronic and thermal Enthalpies -661.086329 Eh
Sum of electronic and thermal Free Energies -661.143917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5216 -0.5455 1.6751 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6515 -99.6631 -103.9184 -2.3595 1.5533 4.4534

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