GENERAL INFO

Title: 000122517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -654.982506005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2255 -0.4139 -0.2947 0.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1991 -84.9239 -77.1275 10.4653 -1.8227 2.6526

JOB |

Energies

Energy Value Units
SCF Done: -654.982505238 Eh
Zero-point correction 0.284269 Eh
Thermal correction to Energy 0.301726 Eh
Thermal correction to Enthalpy 0.302670 Eh
Thermal correction to Gibbs Free Energy 0.235612 Eh
Sum of electronic and zero-point Energies -654.698236 Eh
Sum of electronic and thermal Energies -654.680779 Eh
Sum of electronic and thermal Enthalpies -654.679835 Eh
Sum of electronic and thermal Free Energies -654.746893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2154 -0.4285 0.2813 0.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9977 -84.9475 -77.2745 -10.1994 -2.3727 -2.8354

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