GENERAL INFO

Title: 000264743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O7
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: -1260.93954468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3537 -1.1772 -9.9694 10.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1067 -185.3758 -155.7555 -1.9295 -3.9358 -4.8664

JOB |

Energies

Energy Value Units
SCF Done: -1260.93946634 Eh
Zero-point correction 0.354411 Eh
Thermal correction to Energy 0.378786 Eh
Thermal correction to Enthalpy 0.379730 Eh
Thermal correction to Gibbs Free Energy 0.299701 Eh
Sum of electronic and zero-point Energies -1260.585055 Eh
Sum of electronic and thermal Energies -1260.560680 Eh
Sum of electronic and thermal Enthalpies -1260.559736 Eh
Sum of electronic and thermal Free Energies -1260.639766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7132 -2.0964 9.7972 10.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2921 -185.0715 -156.6784 -8.8454 -3.4713 3.0108

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