GENERAL INFO

Title: 000065420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -993.420060009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3209 -3.0249 3.2689 4.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8641 -105.0953 -118.2003 -5.9433 -0.2041 11.7697

JOB |

Energies

Energy Value Units
SCF Done: -993.420053857 Eh
Zero-point correction 0.292768 Eh
Thermal correction to Energy 0.311755 Eh
Thermal correction to Enthalpy 0.312699 Eh
Thermal correction to Gibbs Free Energy 0.246408 Eh
Sum of electronic and zero-point Energies -993.127285 Eh
Sum of electronic and thermal Energies -993.108299 Eh
Sum of electronic and thermal Enthalpies -993.107355 Eh
Sum of electronic and thermal Free Energies -993.173646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1757 -3.1214 -3.1885 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6506 -106.1010 -117.4315 5.5154 -1.0631 -12.2577

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