GENERAL INFO

Title: 000262805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168161
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: -655.968214643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7970 -0.3869 -0.2658 0.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7972 -87.5700 -89.5193 -14.1852 8.0908 5.7959

JOB |

Energies

Energy Value Units
SCF Done: -655.968178764 Eh
Zero-point correction 0.291608 Eh
Thermal correction to Energy 0.307730 Eh
Thermal correction to Enthalpy 0.308674 Eh
Thermal correction to Gibbs Free Energy 0.248544 Eh
Sum of electronic and zero-point Energies -655.676570 Eh
Sum of electronic and thermal Energies -655.660449 Eh
Sum of electronic and thermal Enthalpies -655.659505 Eh
Sum of electronic and thermal Free Energies -655.719635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7930 -0.3235 0.3500 0.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0308 -88.5552 -87.3650 15.4858 5.9958 -5.0567

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