GENERAL INFO

Title: 000110544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109041
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: -698.534797615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0298 -1.5933 -2.5015 3.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5959 -100.4133 -103.1638 -3.1471 -5.4438 -4.9263

JOB |

Energies

Energy Value Units
SCF Done: -698.534741374 Eh
Zero-point correction 0.368107 Eh
Thermal correction to Energy 0.388490 Eh
Thermal correction to Enthalpy 0.389434 Eh
Thermal correction to Gibbs Free Energy 0.316927 Eh
Sum of electronic and zero-point Energies -698.166634 Eh
Sum of electronic and thermal Energies -698.146251 Eh
Sum of electronic and thermal Enthalpies -698.145307 Eh
Sum of electronic and thermal Free Energies -698.217814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9269 0.6428 2.3938 3.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4274 -96.5645 -101.7758 2.9015 7.5707 -0.7912

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