GENERAL INFO

Title: 000091234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 5
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: -847.866462157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6387 2.4461 1.2427 2.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1801 -96.5449 -107.9648 -7.2323 -7.8982 -13.8792

JOB |

Energies

Energy Value Units
SCF Done: -847.866440073 Eh
Zero-point correction 0.371135 Eh
Thermal correction to Energy 0.392682 Eh
Thermal correction to Enthalpy 0.393626 Eh
Thermal correction to Gibbs Free Energy 0.319129 Eh
Sum of electronic and zero-point Energies -847.495305 Eh
Sum of electronic and thermal Energies -847.473758 Eh
Sum of electronic and thermal Enthalpies -847.472814 Eh
Sum of electronic and thermal Free Energies -847.547311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 2.3418 1.3647 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8116 -94.4445 -108.2215 -8.0989 -8.0553 -11.8955

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