GENERAL INFO

Title: 000123571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -689.432612833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6135 -0.8403 2.8737 5.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2618 -67.1224 -86.1623 -9.7442 4.1597 -0.9333

JOB |

Energies

Energy Value Units
SCF Done: -689.432577261 Eh
Zero-point correction 0.224549 Eh
Thermal correction to Energy 0.239727 Eh
Thermal correction to Enthalpy 0.240672 Eh
Thermal correction to Gibbs Free Energy 0.182729 Eh
Sum of electronic and zero-point Energies -689.208028 Eh
Sum of electronic and thermal Energies -689.192850 Eh
Sum of electronic and thermal Enthalpies -689.191906 Eh
Sum of electronic and thermal Free Energies -689.249848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4664 1.2030 2.9747 5.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8061 -69.0744 -86.9463 -11.1659 -4.7163 0.4662

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