GENERAL INFO

Title: 000225699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134405
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: -584.184020875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4077 -0.7578 2.3849 3.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4961 -83.2982 -91.7772 -1.0498 8.9724 3.8010

JOB |

Energies

Energy Value Units
SCF Done: -584.183955707 Eh
Zero-point correction 0.337649 Eh
Thermal correction to Energy 0.356069 Eh
Thermal correction to Enthalpy 0.357013 Eh
Thermal correction to Gibbs Free Energy 0.288735 Eh
Sum of electronic and zero-point Energies -583.846307 Eh
Sum of electronic and thermal Energies -583.827887 Eh
Sum of electronic and thermal Enthalpies -583.826943 Eh
Sum of electronic and thermal Free Energies -583.895221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4178 0.7340 2.3822 3.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1825 -83.1439 -91.8057 -1.1198 -9.1719 -3.6628

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