GENERAL INFO

Title: 000021904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -657.167502592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1346 -0.9778 1.3167 1.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7826 -97.0224 -86.6409 4.4205 -5.7030 5.6252

JOB |

Energies

Energy Value Units
SCF Done: -657.167503030 Eh
Zero-point correction 0.315908 Eh
Thermal correction to Energy 0.331949 Eh
Thermal correction to Enthalpy 0.332894 Eh
Thermal correction to Gibbs Free Energy 0.271692 Eh
Sum of electronic and zero-point Energies -656.851595 Eh
Sum of electronic and thermal Energies -656.835554 Eh
Sum of electronic and thermal Enthalpies -656.834609 Eh
Sum of electronic and thermal Free Energies -656.895811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0258 0.8999 1.4543 1.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0101 -96.1171 -88.3555 2.9166 5.6716 -7.1147

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