GENERAL INFO

Title: 000116544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -995.804258512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1226 -1.6489 5.8206 6.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1811 -102.0774 -126.4672 -5.3005 3.1411 6.8581

JOB |

Energies

Energy Value Units
SCF Done: -995.804236321 Eh
Zero-point correction 0.337914 Eh
Thermal correction to Energy 0.360388 Eh
Thermal correction to Enthalpy 0.361332 Eh
Thermal correction to Gibbs Free Energy 0.279695 Eh
Sum of electronic and zero-point Energies -995.466322 Eh
Sum of electronic and thermal Energies -995.443848 Eh
Sum of electronic and thermal Enthalpies -995.442904 Eh
Sum of electronic and thermal Free Energies -995.524541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4074 4.0860 3.0917 6.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1650 -113.0270 -108.9361 -8.5408 -4.4913 -12.2265

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