GENERAL INFO

Title: 000182314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114982
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: -689.447001929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 4.9822 0.1355 4.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8924 -101.6105 -80.0489 -0.1087 -0.0256 0.2231

JOB |

Energies

Energy Value Units
SCF Done: -689.446927102 Eh
Zero-point correction 0.221869 Eh
Thermal correction to Energy 0.238032 Eh
Thermal correction to Enthalpy 0.238976 Eh
Thermal correction to Gibbs Free Energy 0.176950 Eh
Sum of electronic and zero-point Energies -689.225058 Eh
Sum of electronic and thermal Energies -689.208896 Eh
Sum of electronic and thermal Enthalpies -689.207951 Eh
Sum of electronic and thermal Free Energies -689.269977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -4.9220 0.7859 4.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8908 -100.9922 -80.4201 -0.0030 -0.0052 2.7428

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