GENERAL INFO

Title: 000112490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -658.352861977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0427 1.8441 -0.4278 4.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7111 -89.2226 -87.5035 9.8983 2.9692 5.0379

JOB |

Energies

Energy Value Units
SCF Done: -658.352853259 Eh
Zero-point correction 0.336091 Eh
Thermal correction to Energy 0.354781 Eh
Thermal correction to Enthalpy 0.355725 Eh
Thermal correction to Gibbs Free Energy 0.288730 Eh
Sum of electronic and zero-point Energies -658.016763 Eh
Sum of electronic and thermal Energies -657.998072 Eh
Sum of electronic and thermal Enthalpies -657.997128 Eh
Sum of electronic and thermal Free Energies -658.064123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0194 -1.8972 0.4148 4.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4747 -89.4117 -87.7266 -10.2119 -2.9667 4.9338

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