GENERAL INFO

Title: 000240210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152639
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: -659.349844973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9455 1.9154 0.0239 2.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7053 -94.6085 -95.0982 4.1081 -2.2467 -0.3018

JOB |

Energies

Energy Value Units
SCF Done: -659.349846702 Eh
Zero-point correction 0.347285 Eh
Thermal correction to Energy 0.363358 Eh
Thermal correction to Enthalpy 0.364302 Eh
Thermal correction to Gibbs Free Energy 0.306303 Eh
Sum of electronic and zero-point Energies -659.002562 Eh
Sum of electronic and thermal Energies -658.986489 Eh
Sum of electronic and thermal Enthalpies -658.985544 Eh
Sum of electronic and thermal Free Energies -659.043543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 -1.9109 -0.0150 2.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6818 -94.6964 -95.0691 -4.0711 2.3036 -0.3241

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