GENERAL INFO

Title: 000174014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1262.15958804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5772 0.6438 -0.2260 2.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8113 -144.9392 -162.5208 7.8906 2.1137 -6.8686

JOB |

Energies

Energy Value Units
SCF Done: -1262.15942446 Eh
Zero-point correction 0.378795 Eh
Thermal correction to Energy 0.402984 Eh
Thermal correction to Enthalpy 0.403928 Eh
Thermal correction to Gibbs Free Energy 0.321505 Eh
Sum of electronic and zero-point Energies -1261.780630 Eh
Sum of electronic and thermal Energies -1261.756441 Eh
Sum of electronic and thermal Enthalpies -1261.755496 Eh
Sum of electronic and thermal Free Energies -1261.837919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5987 0.4306 0.4115 2.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2691 -149.2475 -159.1384 -6.9319 -0.5333 9.9296

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