GENERAL INFO

Title: 000092812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59736
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: -661.469948807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1100 0.7038 1.4086 1.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4041 -98.7797 -99.7929 4.4315 5.8879 0.5362

JOB |

Energies

Energy Value Units
SCF Done: -661.469969040 Eh
Zero-point correction 0.376381 Eh
Thermal correction to Energy 0.393622 Eh
Thermal correction to Enthalpy 0.394566 Eh
Thermal correction to Gibbs Free Energy 0.334016 Eh
Sum of electronic and zero-point Energies -661.093588 Eh
Sum of electronic and thermal Energies -661.076347 Eh
Sum of electronic and thermal Enthalpies -661.075403 Eh
Sum of electronic and thermal Free Energies -661.135953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1293 0.6625 1.4132 1.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5962 -98.6874 -99.7827 4.2235 5.9516 0.6409

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