GENERAL INFO

Title: 000097951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -954.104325751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5468 -4.4289 1.4407 4.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5083 -101.0871 -109.0422 2.6264 -8.0190 0.5371

JOB |

Energies

Energy Value Units
SCF Done: -954.104323963 Eh
Zero-point correction 0.266014 Eh
Thermal correction to Energy 0.284555 Eh
Thermal correction to Enthalpy 0.285499 Eh
Thermal correction to Gibbs Free Energy 0.217686 Eh
Sum of electronic and zero-point Energies -953.838310 Eh
Sum of electronic and thermal Energies -953.819769 Eh
Sum of electronic and thermal Enthalpies -953.818825 Eh
Sum of electronic and thermal Free Energies -953.886638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6480 -4.4339 -1.3824 4.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1233 -101.1150 -109.3802 -2.0596 -7.4175 -0.5827

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