GENERAL INFO

Title: 000051518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 O 3
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: -1121.04062101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6384 -1.0399 2.5156 4.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3749 -151.5959 -157.1769 10.2270 6.1282 1.3421

JOB |

Energies

Energy Value Units
SCF Done: -1121.04062035 Eh
Zero-point correction 0.522261 Eh
Thermal correction to Energy 0.548168 Eh
Thermal correction to Enthalpy 0.549112 Eh
Thermal correction to Gibbs Free Energy 0.467791 Eh
Sum of electronic and zero-point Energies -1120.518360 Eh
Sum of electronic and thermal Energies -1120.492452 Eh
Sum of electronic and thermal Enthalpies -1120.491508 Eh
Sum of electronic and thermal Free Energies -1120.572830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6213 -1.1762 2.4797 4.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1937 -151.7517 -157.1726 9.5107 7.3084 1.6591

Report data Creative Commons License
This HTML file Creative Commons License