GENERAL INFO

Title: 000106812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86338
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: -661.467474721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3325 0.5364 -1.8977 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7579 -100.8982 -100.4421 4.6035 -9.1888 4.5335

JOB |

Energies

Energy Value Units
SCF Done: -661.467323871 Eh
Zero-point correction 0.371535 Eh
Thermal correction to Energy 0.390521 Eh
Thermal correction to Enthalpy 0.391466 Eh
Thermal correction to Gibbs Free Energy 0.324810 Eh
Sum of electronic and zero-point Energies -661.095789 Eh
Sum of electronic and thermal Energies -661.076803 Eh
Sum of electronic and thermal Enthalpies -661.075858 Eh
Sum of electronic and thermal Free Energies -661.142514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3191 0.2677 1.9645 2.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5600 -99.6324 -101.9522 -3.2539 -9.7754 -4.3050

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