GENERAL INFO

Title: 000232918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O8
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: -1304.12656224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8781 -2.9958 -0.6235 4.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7996 -147.5653 -140.2134 -3.6322 -12.0291 3.6427

JOB |

Energies

Energy Value Units
SCF Done: -1304.12655440 Eh
Zero-point correction 0.459212 Eh
Thermal correction to Energy 0.491450 Eh
Thermal correction to Enthalpy 0.492394 Eh
Thermal correction to Gibbs Free Energy 0.392245 Eh
Sum of electronic and zero-point Energies -1303.667343 Eh
Sum of electronic and thermal Energies -1303.635105 Eh
Sum of electronic and thermal Enthalpies -1303.634161 Eh
Sum of electronic and thermal Free Energies -1303.734310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7276 -2.6195 -1.9097 4.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0196 -145.8346 -149.6906 -6.4056 -9.8911 3.7461

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