GENERAL INFO

Title: 000246064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O3
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: -696.401389966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3158 -0.2858 -2.8069 3.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1655 -93.7827 -96.6971 0.1871 -7.2595 -0.4175

JOB |

Energies

Energy Value Units
SCF Done: -696.401400927 Eh
Zero-point correction 0.344682 Eh
Thermal correction to Energy 0.362876 Eh
Thermal correction to Enthalpy 0.363820 Eh
Thermal correction to Gibbs Free Energy 0.297274 Eh
Sum of electronic and zero-point Energies -696.056719 Eh
Sum of electronic and thermal Energies -696.038525 Eh
Sum of electronic and thermal Enthalpies -696.037580 Eh
Sum of electronic and thermal Free Energies -696.104127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3079 -0.2621 2.8161 3.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1367 -93.6078 -96.2880 1.2293 6.9620 0.4133

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