GENERAL INFO

Title: 000238838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O6
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: -1150.24247113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9259 -0.4675 1.1520 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9809 -134.8297 -147.4267 -3.5792 16.1604 6.8372

JOB |

Energies

Energy Value Units
SCF Done: -1150.24244550 Eh
Zero-point correction 0.387009 Eh
Thermal correction to Energy 0.414128 Eh
Thermal correction to Enthalpy 0.415073 Eh
Thermal correction to Gibbs Free Energy 0.322192 Eh
Sum of electronic and zero-point Energies -1149.855437 Eh
Sum of electronic and thermal Energies -1149.828317 Eh
Sum of electronic and thermal Enthalpies -1149.827373 Eh
Sum of electronic and thermal Free Energies -1149.920254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0437 -0.3760 -1.0832 1.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9028 -132.5595 -145.8372 10.2073 16.3531 -4.1983

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