GENERAL INFO

Title: 000291734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O6
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: -1184.70729708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8727 -3.6744 -0.0457 6.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3845 -159.5121 -146.9245 14.1177 -10.4502 -4.1486

JOB |

Energies

Energy Value Units
SCF Done: -1184.70727494 Eh
Zero-point correction 0.328170 Eh
Thermal correction to Energy 0.350962 Eh
Thermal correction to Enthalpy 0.351906 Eh
Thermal correction to Gibbs Free Energy 0.277197 Eh
Sum of electronic and zero-point Energies -1184.379105 Eh
Sum of electronic and thermal Energies -1184.356313 Eh
Sum of electronic and thermal Enthalpies -1184.355369 Eh
Sum of electronic and thermal Free Energies -1184.430078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9754 -3.5345 0.0543 6.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2106 -160.7835 -147.0340 -12.6338 -10.5005 3.6609

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