GENERAL INFO

Title: 000293620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O7
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: -1259.78266845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6536 2.4051 0.3663 3.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4224 -142.3974 -147.0578 -10.8146 -7.9018 -4.8247

JOB |

Energies

Energy Value Units
SCF Done: -1259.78270424 Eh
Zero-point correction 0.333018 Eh
Thermal correction to Energy 0.357940 Eh
Thermal correction to Enthalpy 0.358884 Eh
Thermal correction to Gibbs Free Energy 0.273686 Eh
Sum of electronic and zero-point Energies -1259.449686 Eh
Sum of electronic and thermal Energies -1259.424764 Eh
Sum of electronic and thermal Enthalpies -1259.423820 Eh
Sum of electronic and thermal Free Energies -1259.509018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6083 -2.3520 0.7866 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5212 -139.9105 -149.5112 -8.8879 9.7146 3.0967

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