GENERAL INFO

Title: 000278426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176985
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: -689.465870179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4822 0.9893 0.8564 2.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9079 -84.8472 -75.3452 1.9351 3.1832 0.7375

JOB |

Energies

Energy Value Units
SCF Done: -689.465850404 Eh
Zero-point correction 0.221423 Eh
Thermal correction to Energy 0.237527 Eh
Thermal correction to Enthalpy 0.238472 Eh
Thermal correction to Gibbs Free Energy 0.176740 Eh
Sum of electronic and zero-point Energies -689.244427 Eh
Sum of electronic and thermal Energies -689.228323 Eh
Sum of electronic and thermal Enthalpies -689.227379 Eh
Sum of electronic and thermal Free Energies -689.289110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2977 -0.8884 1.3437 2.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1865 -75.9848 -84.8707 -3.5412 1.9568 -1.3048

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