GENERAL INFO

Title: 000286072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O
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: -622.247969208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5662 -1.7749 0.5978 4.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9371 -97.0266 -94.2962 7.9970 -0.1883 1.0881

JOB |

Energies

Energy Value Units
SCF Done: -622.247988541 Eh
Zero-point correction 0.345268 Eh
Thermal correction to Energy 0.362665 Eh
Thermal correction to Enthalpy 0.363609 Eh
Thermal correction to Gibbs Free Energy 0.301911 Eh
Sum of electronic and zero-point Energies -621.902721 Eh
Sum of electronic and thermal Energies -621.885324 Eh
Sum of electronic and thermal Enthalpies -621.884380 Eh
Sum of electronic and thermal Free Energies -621.946078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5578 -1.7580 -0.6901 4.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0664 -97.1188 -94.3923 -8.1730 -0.5494 -1.2471

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