GENERAL INFO

Title: 000111706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88372
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: -624.613264020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3060 -1.6318 -0.9909 1.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2434 -87.8458 -96.0084 -5.7122 -2.3814 1.7691

JOB |

Energies

Energy Value Units
SCF Done: -624.613268030 Eh
Zero-point correction 0.389417 Eh
Thermal correction to Energy 0.409638 Eh
Thermal correction to Enthalpy 0.410582 Eh
Thermal correction to Gibbs Free Energy 0.336972 Eh
Sum of electronic and zero-point Energies -624.223851 Eh
Sum of electronic and thermal Energies -624.203630 Eh
Sum of electronic and thermal Enthalpies -624.202686 Eh
Sum of electronic and thermal Free Energies -624.276296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2588 1.6121 1.0352 1.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5044 -87.7167 -95.8907 5.5172 2.5932 2.0471

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