GENERAL INFO

Title: 000175125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107206
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: -655.998521248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6405 1.2764 -2.4276 3.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1015 -77.3859 -89.7488 0.1191 -6.8559 1.8620

JOB |

Energies

Energy Value Units
SCF Done: -655.998504782 Eh
Zero-point correction 0.294866 Eh
Thermal correction to Energy 0.310743 Eh
Thermal correction to Enthalpy 0.311687 Eh
Thermal correction to Gibbs Free Energy 0.249144 Eh
Sum of electronic and zero-point Energies -655.703639 Eh
Sum of electronic and thermal Energies -655.687762 Eh
Sum of electronic and thermal Enthalpies -655.686818 Eh
Sum of electronic and thermal Free Energies -655.749361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6150 -1.2640 -2.4511 3.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2284 -77.2660 -89.9320 0.2409 6.9493 -1.7467

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