GENERAL INFO

Title: 000044670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -690.693134750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0600 -0.3445 -0.3456 3.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0012 -80.9802 -92.3583 1.1662 -6.7271 -0.9302

JOB |

Energies

Energy Value Units
SCF Done: -690.693107152 Eh
Zero-point correction 0.243587 Eh
Thermal correction to Energy 0.260915 Eh
Thermal correction to Enthalpy 0.261859 Eh
Thermal correction to Gibbs Free Energy 0.195075 Eh
Sum of electronic and zero-point Energies -690.449520 Eh
Sum of electronic and thermal Energies -690.432192 Eh
Sum of electronic and thermal Enthalpies -690.431248 Eh
Sum of electronic and thermal Free Energies -690.498032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0413 0.5315 -0.2674 3.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9145 -80.9251 -92.9295 0.1991 4.9839 0.6806

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