GENERAL INFO

Title: 000251348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O7
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: -1221.74577843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5125 -0.7300 1.5792 1.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3080 -139.0481 -147.1683 11.1403 -8.2356 4.4386

JOB |

Energies

Energy Value Units
SCF Done: -1221.74576127 Eh
Zero-point correction 0.329302 Eh
Thermal correction to Energy 0.352531 Eh
Thermal correction to Enthalpy 0.353475 Eh
Thermal correction to Gibbs Free Energy 0.272431 Eh
Sum of electronic and zero-point Energies -1221.416459 Eh
Sum of electronic and thermal Energies -1221.393230 Eh
Sum of electronic and thermal Enthalpies -1221.392286 Eh
Sum of electronic and thermal Free Energies -1221.473330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2708 -0.7663 1.6217 1.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4467 -128.4890 -147.6575 16.4677 -9.3871 0.7636

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