GENERAL INFO

Title: 000088654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 2
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: -698.584222691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0464 -1.5978 -0.0116 1.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9091 -104.5261 -100.2480 -12.5153 -0.1409 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -698.584223364 Eh
Zero-point correction 0.371756 Eh
Thermal correction to Energy 0.392377 Eh
Thermal correction to Enthalpy 0.393321 Eh
Thermal correction to Gibbs Free Energy 0.318756 Eh
Sum of electronic and zero-point Energies -698.212467 Eh
Sum of electronic and thermal Energies -698.191846 Eh
Sum of electronic and thermal Enthalpies -698.190902 Eh
Sum of electronic and thermal Free Energies -698.265468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0437 -1.5996 0.0010 1.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3138 -104.5681 -100.2487 -12.8526 -0.0276 0.0184

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