GENERAL INFO

Title: 000240484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O5
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: -1113.13595159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1026 1.7102 -2.0684 3.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0247 -132.2624 -136.5472 0.1440 -6.6186 7.7813

JOB |

Energies

Energy Value Units
SCF Done: -1113.13592682 Eh
Zero-point correction 0.393874 Eh
Thermal correction to Energy 0.417923 Eh
Thermal correction to Enthalpy 0.418867 Eh
Thermal correction to Gibbs Free Energy 0.336446 Eh
Sum of electronic and zero-point Energies -1112.742053 Eh
Sum of electronic and thermal Energies -1112.718004 Eh
Sum of electronic and thermal Enthalpies -1112.717060 Eh
Sum of electronic and thermal Free Energies -1112.799481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3801 -0.3360 -2.4181 3.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2292 -125.2662 -141.7715 -1.5508 4.9227 -0.0031

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