GENERAL INFO

Title: 000196449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 6
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: -1145.45194510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7409 -1.6944 0.5112 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7886 -122.7281 -134.0509 -6.4721 -3.2866 14.4777

JOB |

Energies

Energy Value Units
SCF Done: -1145.45201721 Eh
Zero-point correction 0.299717 Eh
Thermal correction to Energy 0.322766 Eh
Thermal correction to Enthalpy 0.323710 Eh
Thermal correction to Gibbs Free Energy 0.242872 Eh
Sum of electronic and zero-point Energies -1145.152300 Eh
Sum of electronic and thermal Energies -1145.129251 Eh
Sum of electronic and thermal Enthalpies -1145.128307 Eh
Sum of electronic and thermal Free Energies -1145.209145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6241 -2.7656 -0.6020 3.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0064 -116.7895 -138.3118 -3.6765 4.1786 -11.3712

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