GENERAL INFO

Title: 000227859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -655.992004513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4464 2.1402 -2.9566 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1332 -85.1744 -92.5377 1.8530 -2.6505 4.1684

JOB |

Energies

Energy Value Units
SCF Done: -655.991994353 Eh
Zero-point correction 0.294943 Eh
Thermal correction to Energy 0.311210 Eh
Thermal correction to Enthalpy 0.312154 Eh
Thermal correction to Gibbs Free Energy 0.248817 Eh
Sum of electronic and zero-point Energies -655.697051 Eh
Sum of electronic and thermal Energies -655.680784 Eh
Sum of electronic and thermal Enthalpies -655.679840 Eh
Sum of electronic and thermal Free Energies -655.743177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3621 1.9459 -3.0993 3.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2884 -84.7798 -92.9125 1.8053 -3.2729 3.7104

Report data Creative Commons License
This HTML file Creative Commons License