GENERAL INFO

Title: 000065574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1030.02075577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5742 0.1758 1.1411 1.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0188 -128.7984 -118.3282 -27.4637 11.1650 8.4065

JOB |

Energies

Energy Value Units
SCF Done: -1030.02074149 Eh
Zero-point correction 0.263107 Eh
Thermal correction to Energy 0.281573 Eh
Thermal correction to Enthalpy 0.282517 Eh
Thermal correction to Gibbs Free Energy 0.215590 Eh
Sum of electronic and zero-point Energies -1029.757634 Eh
Sum of electronic and thermal Energies -1029.739168 Eh
Sum of electronic and thermal Enthalpies -1029.738224 Eh
Sum of electronic and thermal Free Energies -1029.805152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5888 -0.1423 1.1384 1.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4103 -130.0218 -117.6049 -27.5753 -10.4488 -8.0346

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