GENERAL INFO

Title: 000030524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 4
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: -999.818767210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0339 -2.4859 -2.1054 3.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2925 -125.1567 -135.1710 5.1655 8.8928 -4.5375

JOB |

Energies

Energy Value Units
SCF Done: -999.818735786 Eh
Zero-point correction 0.380140 Eh
Thermal correction to Energy 0.403550 Eh
Thermal correction to Enthalpy 0.404494 Eh
Thermal correction to Gibbs Free Energy 0.323518 Eh
Sum of electronic and zero-point Energies -999.438596 Eh
Sum of electronic and thermal Energies -999.415186 Eh
Sum of electronic and thermal Enthalpies -999.414242 Eh
Sum of electronic and thermal Free Energies -999.495218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 2.3436 -2.2706 3.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9132 -124.5620 -135.6153 4.2571 -8.8749 3.7380

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