GENERAL INFO

Title: 000092123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1069.51245363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7467 -2.2366 -0.5876 4.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9900 -138.5071 -119.6706 9.2140 22.6093 -2.8171

JOB |

Energies

Energy Value Units
SCF Done: -1069.51238077 Eh
Zero-point correction 0.304713 Eh
Thermal correction to Energy 0.325976 Eh
Thermal correction to Enthalpy 0.326920 Eh
Thermal correction to Gibbs Free Energy 0.253587 Eh
Sum of electronic and zero-point Energies -1069.207667 Eh
Sum of electronic and thermal Energies -1069.186405 Eh
Sum of electronic and thermal Enthalpies -1069.185461 Eh
Sum of electronic and thermal Free Energies -1069.258793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6711 -2.4306 0.0075 4.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7845 -138.7441 -121.0163 -14.8835 19.0486 -1.8358

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