GENERAL INFO

Title: 000083636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 4
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: -851.145827161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5700 0.5978 0.2275 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3312 -106.6146 -113.3768 1.5484 0.9027 -0.1270

JOB |

Energies

Energy Value Units
SCF Done: -851.145835506 Eh
Zero-point correction 0.418719 Eh
Thermal correction to Energy 0.443340 Eh
Thermal correction to Enthalpy 0.444285 Eh
Thermal correction to Gibbs Free Energy 0.365055 Eh
Sum of electronic and zero-point Energies -850.727117 Eh
Sum of electronic and thermal Energies -850.702495 Eh
Sum of electronic and thermal Enthalpies -850.701551 Eh
Sum of electronic and thermal Free Energies -850.780780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5542 -0.5797 0.3475 1.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0814 -106.6633 -113.3626 1.3280 -0.9517 -0.7111

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