GENERAL INFO

Title: 000077303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 4
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: -731.162817985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 1.0679 -0.0057 1.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1659 -83.4334 -98.1487 -0.0520 -15.3495 -0.0450

JOB |

Energies

Energy Value Units
SCF Done: -731.162825219 Eh
Zero-point correction 0.294564 Eh
Thermal correction to Energy 0.313697 Eh
Thermal correction to Enthalpy 0.314642 Eh
Thermal correction to Gibbs Free Energy 0.244264 Eh
Sum of electronic and zero-point Energies -730.868261 Eh
Sum of electronic and thermal Energies -730.849128 Eh
Sum of electronic and thermal Enthalpies -730.848184 Eh
Sum of electronic and thermal Free Energies -730.918561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 1.0678 -0.0012 1.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6305 -83.4246 -98.6839 0.0204 -15.2707 0.0264

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