GENERAL INFO

Title: 000158818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 10
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: -1486.44362551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2594 2.8393 -3.5279 4.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8978 -149.9569 -173.7226 18.0275 7.0337 -7.7242

JOB |

Energies

Energy Value Units
SCF Done: -1486.44348246 Eh
Zero-point correction 0.368753 Eh
Thermal correction to Energy 0.396371 Eh
Thermal correction to Enthalpy 0.397315 Eh
Thermal correction to Gibbs Free Energy 0.310442 Eh
Sum of electronic and zero-point Energies -1486.074729 Eh
Sum of electronic and thermal Energies -1486.047111 Eh
Sum of electronic and thermal Enthalpies -1486.046167 Eh
Sum of electronic and thermal Free Energies -1486.133040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4051 2.5883 -3.7032 4.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4268 -154.3011 -172.8968 20.5095 4.4329 -9.7866

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