GENERAL INFO

Title: 000227453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O6
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: -1185.79154782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6879 2.8419 2.1847 4.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8745 -137.9572 -147.8501 20.3475 15.0066 -5.0080

JOB |

Energies

Energy Value Units
SCF Done: -1185.79150013 Eh
Zero-point correction 0.349100 Eh
Thermal correction to Energy 0.374536 Eh
Thermal correction to Enthalpy 0.375480 Eh
Thermal correction to Gibbs Free Energy 0.292391 Eh
Sum of electronic and zero-point Energies -1185.442400 Eh
Sum of electronic and thermal Energies -1185.416964 Eh
Sum of electronic and thermal Enthalpies -1185.416020 Eh
Sum of electronic and thermal Free Energies -1185.499110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6697 -3.1861 -1.6707 4.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1448 -139.4163 -146.2212 -22.9131 -8.2098 -7.4149

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