GENERAL INFO

Title: 000271766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O4
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: -1037.97916734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8073 4.1301 1.1682 4.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7175 -151.1490 -137.9075 6.5870 15.0553 -1.2719

JOB |

Energies

Energy Value Units
SCF Done: -1037.97918408 Eh
Zero-point correction 0.390040 Eh
Thermal correction to Energy 0.412511 Eh
Thermal correction to Enthalpy 0.413455 Eh
Thermal correction to Gibbs Free Energy 0.339160 Eh
Sum of electronic and zero-point Energies -1037.589144 Eh
Sum of electronic and thermal Energies -1037.566673 Eh
Sum of electronic and thermal Enthalpies -1037.565729 Eh
Sum of electronic and thermal Free Energies -1037.640024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8533 -4.0880 1.2414 4.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1778 -151.1887 -138.4073 6.9692 -14.4407 1.2674

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