GENERAL INFO

Title: 000081273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50089
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: -691.910966968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2065 1.0911 2.0736 2.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8128 -84.0859 -88.7051 -2.1565 -2.4694 -2.4028

JOB |

Energies

Energy Value Units
SCF Done: -691.910899439 Eh
Zero-point correction 0.267745 Eh
Thermal correction to Energy 0.284308 Eh
Thermal correction to Enthalpy 0.285252 Eh
Thermal correction to Gibbs Free Energy 0.221327 Eh
Sum of electronic and zero-point Energies -691.643155 Eh
Sum of electronic and thermal Energies -691.626591 Eh
Sum of electronic and thermal Enthalpies -691.625647 Eh
Sum of electronic and thermal Free Energies -691.689573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2445 -0.5785 -2.2497 2.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8541 -83.3395 -89.9051 1.7968 3.3470 -1.3411

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