GENERAL INFO

Title: 000251225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.434337135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8036 -0.2615 1.4847 1.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4040 -96.8782 -103.4340 1.4697 0.9295 0.7141

JOB |

Energies

Energy Value Units
SCF Done: -697.434290077 Eh
Zero-point correction 0.356466 Eh
Thermal correction to Energy 0.371718 Eh
Thermal correction to Enthalpy 0.372662 Eh
Thermal correction to Gibbs Free Energy 0.313566 Eh
Sum of electronic and zero-point Energies -697.077824 Eh
Sum of electronic and thermal Energies -697.062572 Eh
Sum of electronic and thermal Enthalpies -697.061628 Eh
Sum of electronic and thermal Free Energies -697.120725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7932 -0.0916 -1.5104 1.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3128 -96.9537 -103.6638 -1.3322 -0.5392 -0.6533

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