GENERAL INFO

Title: 000127027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 7
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: -918.471391666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4928 -1.1168 3.7861 4.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7995 -115.1159 -101.8858 -3.6778 -4.6565 -1.3846

JOB |

Energies

Energy Value Units
SCF Done: -918.471335557 Eh
Zero-point correction 0.302567 Eh
Thermal correction to Energy 0.321955 Eh
Thermal correction to Enthalpy 0.322899 Eh
Thermal correction to Gibbs Free Energy 0.254571 Eh
Sum of electronic and zero-point Energies -918.168768 Eh
Sum of electronic and thermal Energies -918.149381 Eh
Sum of electronic and thermal Enthalpies -918.148436 Eh
Sum of electronic and thermal Free Energies -918.216764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4357 -1.5174 3.6670 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3227 -114.7238 -103.0677 -2.6628 -4.8044 -3.0140

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