GENERAL INFO

Title: 000001563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/812
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: -774.949518181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5984 1.4315 2.0457 2.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1530 -106.8603 -109.9754 -10.6508 -12.7791 2.1656

JOB |

Energies

Energy Value Units
SCF Done: -774.949466152 Eh
Zero-point correction 0.398049 Eh
Thermal correction to Energy 0.419430 Eh
Thermal correction to Enthalpy 0.420374 Eh
Thermal correction to Gibbs Free Energy 0.343505 Eh
Sum of electronic and zero-point Energies -774.551418 Eh
Sum of electronic and thermal Energies -774.530036 Eh
Sum of electronic and thermal Enthalpies -774.529092 Eh
Sum of electronic and thermal Free Energies -774.605961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6121 0.9623 -2.3002 2.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4518 -107.7137 -108.7949 7.7133 -14.8778 -2.8343

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