GENERAL INFO

Title: 000245874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O6
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: -1146.57172622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1801 -5.1313 3.0411 6.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1594 -134.6866 -134.4631 -22.3264 -4.0846 5.8401

JOB |

Energies

Energy Value Units
SCF Done: -1146.57169138 Eh
Zero-point correction 0.323361 Eh
Thermal correction to Energy 0.346431 Eh
Thermal correction to Enthalpy 0.347375 Eh
Thermal correction to Gibbs Free Energy 0.269113 Eh
Sum of electronic and zero-point Energies -1146.248330 Eh
Sum of electronic and thermal Energies -1146.225261 Eh
Sum of electronic and thermal Enthalpies -1146.224317 Eh
Sum of electronic and thermal Free Energies -1146.302579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3979 4.7982 3.3353 6.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2876 -132.0910 -136.3104 -22.6024 2.1500 -6.5585

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