GENERAL INFO

Title: 000095760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60698
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: -655.999209290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8086 1.2745 0.5914 3.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9323 -82.3097 -90.7976 -9.0209 -10.4817 -0.8557

JOB |

Energies

Energy Value Units
SCF Done: -655.999191802 Eh
Zero-point correction 0.291765 Eh
Thermal correction to Energy 0.309471 Eh
Thermal correction to Enthalpy 0.310415 Eh
Thermal correction to Gibbs Free Energy 0.241884 Eh
Sum of electronic and zero-point Energies -655.707427 Eh
Sum of electronic and thermal Energies -655.689721 Eh
Sum of electronic and thermal Enthalpies -655.688777 Eh
Sum of electronic and thermal Free Energies -655.757308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7658 0.9434 1.1505 3.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5336 -89.8614 -83.8497 12.9231 6.4797 1.2667

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