GENERAL INFO

Title: 000080534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1108.72745119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7886 1.5381 -0.9048 1.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2785 -107.4629 -138.6050 -2.7963 -1.9761 0.8087

JOB |

Energies

Energy Value Units
SCF Done: -1108.72744969 Eh
Zero-point correction 0.326596 Eh
Thermal correction to Energy 0.350963 Eh
Thermal correction to Enthalpy 0.351908 Eh
Thermal correction to Gibbs Free Energy 0.267884 Eh
Sum of electronic and zero-point Energies -1108.400854 Eh
Sum of electronic and thermal Energies -1108.376486 Eh
Sum of electronic and thermal Enthalpies -1108.375542 Eh
Sum of electronic and thermal Free Energies -1108.459566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7145 1.6055 -0.8470 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4096 -107.2936 -138.1399 -2.4287 -1.6854 1.7428

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