GENERAL INFO

Title: 000102646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81894
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: -851.215305713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0118 -2.5512 0.3914 3.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3640 -105.8924 -114.3990 1.4744 0.8939 0.2891

JOB |

Energies

Energy Value Units
SCF Done: -851.215326820 Eh
Zero-point correction 0.425171 Eh
Thermal correction to Energy 0.448663 Eh
Thermal correction to Enthalpy 0.449607 Eh
Thermal correction to Gibbs Free Energy 0.367728 Eh
Sum of electronic and zero-point Energies -850.790156 Eh
Sum of electronic and thermal Energies -850.766664 Eh
Sum of electronic and thermal Enthalpies -850.765720 Eh
Sum of electronic and thermal Free Energies -850.847599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1086 -2.4129 0.4966 3.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3005 -105.6361 -114.4359 1.8859 0.3567 -0.2462

Report data Creative Commons License
This HTML file Creative Commons License