GENERAL INFO

Title: 000241074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O
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: -584.207757003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9812 -2.7750 -0.7750 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0281 -91.8126 -87.4283 12.2498 3.8987 -0.0246

JOB |

Energies

Energy Value Units
SCF Done: -584.207721200 Eh
Zero-point correction 0.340611 Eh
Thermal correction to Energy 0.357445 Eh
Thermal correction to Enthalpy 0.358389 Eh
Thermal correction to Gibbs Free Energy 0.295834 Eh
Sum of electronic and zero-point Energies -583.867110 Eh
Sum of electronic and thermal Energies -583.850277 Eh
Sum of electronic and thermal Enthalpies -583.849332 Eh
Sum of electronic and thermal Free Energies -583.911887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9970 -2.7606 -0.8060 3.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1927 -91.3881 -87.7260 12.2459 4.1948 -0.4318

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