GENERAL INFO

Title: 000061909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1037.92216890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 4.1061 -0.0114 4.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3638 -143.5110 -133.2707 -0.0337 -36.6607 -0.1057

JOB |

Energies

Energy Value Units
SCF Done: -1037.92212653 Eh
Zero-point correction 0.387214 Eh
Thermal correction to Energy 0.411058 Eh
Thermal correction to Enthalpy 0.412003 Eh
Thermal correction to Gibbs Free Energy 0.331588 Eh
Sum of electronic and zero-point Energies -1037.534913 Eh
Sum of electronic and thermal Energies -1037.511068 Eh
Sum of electronic and thermal Enthalpies -1037.510124 Eh
Sum of electronic and thermal Free Energies -1037.590538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 4.1061 0.0041 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3396 -142.6585 -135.2934 0.0471 -36.3297 -0.0058

Report data Creative Commons License
This HTML file Creative Commons License