GENERAL INFO

Title: 000114375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -691.797501624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1001 -0.6454 -0.2951 1.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3439 -78.2138 -81.2960 -3.1012 3.6633 2.0892

JOB |

Energies

Energy Value Units
SCF Done: -691.797495243 Eh
Zero-point correction 0.268436 Eh
Thermal correction to Energy 0.284470 Eh
Thermal correction to Enthalpy 0.285415 Eh
Thermal correction to Gibbs Free Energy 0.222435 Eh
Sum of electronic and zero-point Energies -691.529059 Eh
Sum of electronic and thermal Energies -691.513025 Eh
Sum of electronic and thermal Enthalpies -691.512081 Eh
Sum of electronic and thermal Free Energies -691.575061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0768 -0.6937 -0.2695 1.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7881 -78.6112 -81.4736 -4.3316 4.2241 2.4159

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