GENERAL INFO

Title: 000091162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -655.999328725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7348 -2.7893 0.7880 3.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1228 -86.8053 -89.3019 1.3731 2.5937 -0.5921

JOB |

Energies

Energy Value Units
SCF Done: -655.999387694 Eh
Zero-point correction 0.291050 Eh
Thermal correction to Energy 0.308958 Eh
Thermal correction to Enthalpy 0.309902 Eh
Thermal correction to Gibbs Free Energy 0.241815 Eh
Sum of electronic and zero-point Energies -655.708338 Eh
Sum of electronic and thermal Energies -655.690430 Eh
Sum of electronic and thermal Enthalpies -655.689486 Eh
Sum of electronic and thermal Free Energies -655.757573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8252 -2.6780 -0.8520 3.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7312 -86.9151 -89.9272 -1.0664 1.0200 0.3306

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