GENERAL INFO

Title: 000263407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167664
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: -1037.98042818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1827 0.7512 0.3072 1.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0755 -128.3293 -130.1306 -0.0464 -3.9764 6.5234

JOB |

Energies

Energy Value Units
SCF Done: -1037.98047832 Eh
Zero-point correction 0.388772 Eh
Thermal correction to Energy 0.412058 Eh
Thermal correction to Enthalpy 0.413002 Eh
Thermal correction to Gibbs Free Energy 0.332467 Eh
Sum of electronic and zero-point Energies -1037.591706 Eh
Sum of electronic and thermal Energies -1037.568421 Eh
Sum of electronic and thermal Enthalpies -1037.567477 Eh
Sum of electronic and thermal Free Energies -1037.648011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3600 -0.4464 -0.0972 1.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8698 -125.8132 -132.7306 -1.9406 2.2241 6.2814

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