GENERAL INFO

Title: 000243183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O7
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: -1074.31889351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6677 0.8312 -0.0491 1.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0009 -115.7031 -121.5316 6.6138 4.9800 -2.4679

JOB |

Energies

Energy Value Units
SCF Done: -1074.31883710 Eh
Zero-point correction 0.392221 Eh
Thermal correction to Energy 0.417843 Eh
Thermal correction to Enthalpy 0.418787 Eh
Thermal correction to Gibbs Free Energy 0.331809 Eh
Sum of electronic and zero-point Energies -1073.926616 Eh
Sum of electronic and thermal Energies -1073.900994 Eh
Sum of electronic and thermal Enthalpies -1073.900050 Eh
Sum of electronic and thermal Free Energies -1073.987028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2209 -1.4001 0.1534 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6437 -123.3843 -122.3600 8.3527 -2.7217 6.2031

Report data Creative Commons License
This HTML file Creative Commons License