GENERAL INFO

Title: 000016552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12341
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: -691.904293529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3372 1.1544 2.2316 2.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2600 -83.3164 -86.8907 4.6426 2.2579 0.7370

JOB |

Energies

Energy Value Units
SCF Done: -691.904327023 Eh
Zero-point correction 0.268097 Eh
Thermal correction to Energy 0.285638 Eh
Thermal correction to Enthalpy 0.286582 Eh
Thermal correction to Gibbs Free Energy 0.219722 Eh
Sum of electronic and zero-point Energies -691.636230 Eh
Sum of electronic and thermal Energies -691.618689 Eh
Sum of electronic and thermal Enthalpies -691.617745 Eh
Sum of electronic and thermal Free Energies -691.684605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8689 -2.3291 -1.3860 2.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3638 -84.0122 -87.5095 -1.4413 -0.8398 -1.1510

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