GENERAL INFO

Title: 000025588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 8
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: -875.896128004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2981 0.8348 -0.2988 6.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6238 -98.5002 -87.8271 10.5229 -11.8563 -4.4407

JOB |

Energies

Energy Value Units
SCF Done: -875.896049813 Eh
Zero-point correction 0.224689 Eh
Thermal correction to Energy 0.241459 Eh
Thermal correction to Enthalpy 0.242403 Eh
Thermal correction to Gibbs Free Energy 0.180008 Eh
Sum of electronic and zero-point Energies -875.671361 Eh
Sum of electronic and thermal Energies -875.654591 Eh
Sum of electronic and thermal Enthalpies -875.653646 Eh
Sum of electronic and thermal Free Energies -875.716042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3362 0.2061 -0.5223 6.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0313 -88.5280 -94.2068 -14.8084 -4.1337 8.0574

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