GENERAL INFO

Title: 000108424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -624.643405728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2903 1.5972 1.0819 1.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7370 -101.1576 -93.7202 -5.7933 -3.0417 -1.5932

JOB |

Energies

Energy Value Units
SCF Done: -624.643388193 Eh
Zero-point correction 0.392184 Eh
Thermal correction to Energy 0.410467 Eh
Thermal correction to Enthalpy 0.411411 Eh
Thermal correction to Gibbs Free Energy 0.346502 Eh
Sum of electronic and zero-point Energies -624.251204 Eh
Sum of electronic and thermal Energies -624.232921 Eh
Sum of electronic and thermal Enthalpies -624.231977 Eh
Sum of electronic and thermal Free Energies -624.296887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 -1.5462 -1.1537 1.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7333 -100.8069 -94.0225 5.5473 3.3560 -1.9637

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