GENERAL INFO

Title: 000149211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -662.674849722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1574 4.2112 -0.9504 4.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8274 -114.1923 -98.6539 -28.3746 6.8615 3.5150

JOB |

Energies

Energy Value Units
SCF Done: -662.674862867 Eh
Zero-point correction 0.394537 Eh
Thermal correction to Energy 0.415531 Eh
Thermal correction to Enthalpy 0.416475 Eh
Thermal correction to Gibbs Free Energy 0.340351 Eh
Sum of electronic and zero-point Energies -662.280325 Eh
Sum of electronic and thermal Energies -662.259332 Eh
Sum of electronic and thermal Enthalpies -662.258388 Eh
Sum of electronic and thermal Free Energies -662.334512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1431 -4.2472 0.8122 4.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4395 -114.8261 -98.3987 29.4864 -5.9966 2.9427

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