GENERAL INFO

Title: 000273689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O4
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: -611.011399756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6162 0.0206 1.0015 2.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9613 -84.4967 -65.9201 -0.3915 -3.8423 -0.4473

JOB |

Energies

Energy Value Units
SCF Done: -611.011404475 Eh
Zero-point correction 0.169972 Eh
Thermal correction to Energy 0.181417 Eh
Thermal correction to Enthalpy 0.182361 Eh
Thermal correction to Gibbs Free Energy 0.131543 Eh
Sum of electronic and zero-point Energies -610.841433 Eh
Sum of electronic and thermal Energies -610.829987 Eh
Sum of electronic and thermal Enthalpies -610.829043 Eh
Sum of electronic and thermal Free Energies -610.879861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6145 -0.0015 -1.0061 2.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9364 -84.5161 -65.9087 0.0163 3.8357 -0.0125

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