GENERAL INFO

Title: 000021867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14040
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: -696.412059212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 2.1080 1.1382 2.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5710 -88.6027 -94.2507 11.3875 8.1888 2.5884

JOB |

Energies

Energy Value Units
SCF Done: -696.412018730 Eh
Zero-point correction 0.342522 Eh
Thermal correction to Energy 0.360590 Eh
Thermal correction to Enthalpy 0.361534 Eh
Thermal correction to Gibbs Free Energy 0.294176 Eh
Sum of electronic and zero-point Energies -696.069496 Eh
Sum of electronic and thermal Energies -696.051428 Eh
Sum of electronic and thermal Enthalpies -696.050484 Eh
Sum of electronic and thermal Free Energies -696.117843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2052 -2.2716 0.7614 2.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5582 -87.8856 -94.9948 12.6980 -6.1452 -1.4515

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