GENERAL INFO

Title: 000113476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 3
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: -615.553480152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8789 2.5007 0.2542 2.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1230 -77.8965 -77.0934 3.3787 0.4375 -0.0377

JOB |

Energies

Energy Value Units
SCF Done: -615.553463609 Eh
Zero-point correction 0.242663 Eh
Thermal correction to Energy 0.257660 Eh
Thermal correction to Enthalpy 0.258605 Eh
Thermal correction to Gibbs Free Energy 0.199112 Eh
Sum of electronic and zero-point Energies -615.310801 Eh
Sum of electronic and thermal Energies -615.295803 Eh
Sum of electronic and thermal Enthalpies -615.294859 Eh
Sum of electronic and thermal Free Energies -615.354352 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8213 -2.5217 0.2405 2.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9750 -78.3697 -77.0861 3.2986 -0.5581 0.0690

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