GENERAL INFO

Title: 000228331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.370040294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8363 1.8581 -0.0619 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6305 -100.8599 -92.1323 6.4372 0.4123 -0.3959

JOB |

Energies

Energy Value Units
SCF Done: -659.369986735 Eh
Zero-point correction 0.346332 Eh
Thermal correction to Energy 0.363223 Eh
Thermal correction to Enthalpy 0.364167 Eh
Thermal correction to Gibbs Free Energy 0.300808 Eh
Sum of electronic and zero-point Energies -659.023654 Eh
Sum of electronic and thermal Energies -659.006764 Eh
Sum of electronic and thermal Enthalpies -659.005819 Eh
Sum of electronic and thermal Free Energies -659.069178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7983 -1.8754 0.0269 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5140 -101.1238 -92.1367 -6.3426 -0.6087 -0.4228

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