GENERAL INFO

Title: 000097142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1259.74379581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5887 -5.6611 0.8371 7.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6109 -143.5426 -150.8498 11.5817 -10.4848 7.0340

JOB |

Energies

Energy Value Units
SCF Done: -1259.74370557 Eh
Zero-point correction 0.331185 Eh
Thermal correction to Energy 0.356696 Eh
Thermal correction to Enthalpy 0.357640 Eh
Thermal correction to Gibbs Free Energy 0.274505 Eh
Sum of electronic and zero-point Energies -1259.412520 Eh
Sum of electronic and thermal Energies -1259.387010 Eh
Sum of electronic and thermal Enthalpies -1259.386065 Eh
Sum of electronic and thermal Free Energies -1259.469200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7273 5.1778 2.0887 7.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8928 -139.9684 -153.7150 8.6531 13.2170 -4.4974

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