GENERAL INFO

Title: 000230421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.517373907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6950 0.2630 -0.1441 0.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9079 -89.9413 -80.2056 5.7080 -4.1300 5.7512

JOB |

Energies

Energy Value Units
SCF Done: -689.517303404 Eh
Zero-point correction 0.227452 Eh
Thermal correction to Energy 0.241323 Eh
Thermal correction to Enthalpy 0.242267 Eh
Thermal correction to Gibbs Free Energy 0.184963 Eh
Sum of electronic and zero-point Energies -689.289851 Eh
Sum of electronic and thermal Energies -689.275981 Eh
Sum of electronic and thermal Enthalpies -689.275036 Eh
Sum of electronic and thermal Free Energies -689.332340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7241 0.1218 -0.1845 0.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6462 -92.8459 -78.6502 2.6465 -2.8894 5.0535

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