GENERAL INFO

Title: 000298001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188764
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: -1037.93067506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1954 1.5799 -0.8114 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3553 -138.2656 -144.0542 -5.2678 -14.9649 6.1666

JOB |

Energies

Energy Value Units
SCF Done: -1037.93066834 Eh
Zero-point correction 0.389949 Eh
Thermal correction to Energy 0.412031 Eh
Thermal correction to Enthalpy 0.412975 Eh
Thermal correction to Gibbs Free Energy 0.339965 Eh
Sum of electronic and zero-point Energies -1037.540719 Eh
Sum of electronic and thermal Energies -1037.518638 Eh
Sum of electronic and thermal Enthalpies -1037.517693 Eh
Sum of electronic and thermal Free Energies -1037.590703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2303 -1.5466 -0.8232 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0039 -137.9877 -144.6566 -6.0339 14.3360 -6.2504

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