GENERAL INFO

Title: 000008344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 6
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: -994.364674939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3920 3.0902 -2.7018 5.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8130 -100.3371 -119.3735 5.0302 -5.8822 4.6673

JOB |

Energies

Energy Value Units
SCF Done: -994.364721235 Eh
Zero-point correction 0.299394 Eh
Thermal correction to Energy 0.320785 Eh
Thermal correction to Enthalpy 0.321730 Eh
Thermal correction to Gibbs Free Energy 0.246718 Eh
Sum of electronic and zero-point Energies -994.065327 Eh
Sum of electronic and thermal Energies -994.043936 Eh
Sum of electronic and thermal Enthalpies -994.042992 Eh
Sum of electronic and thermal Free Energies -994.118003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8156 -2.6629 -2.5900 5.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9556 -98.7045 -119.2785 5.5369 7.0039 -4.5524

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