GENERAL INFO

Title: 000114487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94114
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: -691.846203284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9128 -0.8819 -1.6462 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9748 -86.7138 -87.2390 -10.0123 7.1671 -0.8373

JOB |

Energies

Energy Value Units
SCF Done: -691.846202822 Eh
Zero-point correction 0.267563 Eh
Thermal correction to Energy 0.284905 Eh
Thermal correction to Enthalpy 0.285849 Eh
Thermal correction to Gibbs Free Energy 0.218431 Eh
Sum of electronic and zero-point Energies -691.578640 Eh
Sum of electronic and thermal Energies -691.561298 Eh
Sum of electronic and thermal Enthalpies -691.560354 Eh
Sum of electronic and thermal Free Energies -691.627771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9187 0.6208 -1.7511 3.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0427 -86.5240 -87.3211 -10.8150 -5.8644 0.7246

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