GENERAL INFO

Title: 000170932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 3
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: -696.372955792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4206 -0.3802 1.2029 1.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6205 -84.4508 -93.1191 0.0082 4.0596 -4.2512

JOB |

Energies

Energy Value Units
SCF Done: -696.372959104 Eh
Zero-point correction 0.340721 Eh
Thermal correction to Energy 0.360634 Eh
Thermal correction to Enthalpy 0.361578 Eh
Thermal correction to Gibbs Free Energy 0.288663 Eh
Sum of electronic and zero-point Energies -696.032238 Eh
Sum of electronic and thermal Energies -696.012325 Eh
Sum of electronic and thermal Enthalpies -696.011381 Eh
Sum of electronic and thermal Free Energies -696.084296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4360 -0.3767 1.1988 1.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6481 -84.3809 -93.2373 -0.2643 4.0933 -4.0752

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