GENERAL INFO

Title: 000149349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1071.90075028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1567 0.6832 -4.2205 4.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0402 -123.7819 -125.5482 4.9750 0.2155 0.5816

JOB |

Energies

Energy Value Units
SCF Done: -1071.90073509 Eh
Zero-point correction 0.350752 Eh
Thermal correction to Energy 0.371466 Eh
Thermal correction to Enthalpy 0.372410 Eh
Thermal correction to Gibbs Free Energy 0.300325 Eh
Sum of electronic and zero-point Energies -1071.549983 Eh
Sum of electronic and thermal Energies -1071.529269 Eh
Sum of electronic and thermal Enthalpies -1071.528325 Eh
Sum of electronic and thermal Free Energies -1071.600410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 0.0305 4.2789 4.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7517 -123.8990 -124.6170 -4.6085 0.0308 0.1030

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