GENERAL INFO

Title: 000028128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -774.952111873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6551 -2.0041 0.8313 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1100 -111.4747 -107.4846 -2.9338 -4.7294 -1.7364

JOB |

Energies

Energy Value Units
SCF Done: -774.952136307 Eh
Zero-point correction 0.398403 Eh
Thermal correction to Energy 0.420620 Eh
Thermal correction to Enthalpy 0.421564 Eh
Thermal correction to Gibbs Free Energy 0.341092 Eh
Sum of electronic and zero-point Energies -774.553733 Eh
Sum of electronic and thermal Energies -774.531516 Eh
Sum of electronic and thermal Enthalpies -774.530572 Eh
Sum of electronic and thermal Free Energies -774.611045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6167 -1.9551 -1.0055 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3445 -111.8459 -107.1496 3.2232 -4.4572 1.4472

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