GENERAL INFO

Title: 000105461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1043.72758996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3838 0.1835 0.2816 0.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7662 -146.0570 -148.3110 -8.2178 5.1935 -1.3449

JOB |

Energies

Energy Value Units
SCF Done: -1043.72747407 Eh
Zero-point correction 0.485490 Eh
Thermal correction to Energy 0.510066 Eh
Thermal correction to Enthalpy 0.511011 Eh
Thermal correction to Gibbs Free Energy 0.428889 Eh
Sum of electronic and zero-point Energies -1043.241985 Eh
Sum of electronic and thermal Energies -1043.217408 Eh
Sum of electronic and thermal Enthalpies -1043.216463 Eh
Sum of electronic and thermal Free Energies -1043.298585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3831 -0.3226 -0.0964 0.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1589 -148.8461 -146.0236 2.6109 -8.5862 -0.5252

Report data Creative Commons License
This HTML file Creative Commons License