GENERAL INFO

Title: 000230908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135439
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: -611.007329875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0002 -0.0004 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0154 -77.6465 -68.5277 20.8138 -5.9998 7.8567

JOB |

Energies

Energy Value Units
SCF Done: -611.007396958 Eh
Zero-point correction 0.173239 Eh
Thermal correction to Energy 0.183762 Eh
Thermal correction to Enthalpy 0.184706 Eh
Thermal correction to Gibbs Free Energy 0.136236 Eh
Sum of electronic and zero-point Energies -610.834158 Eh
Sum of electronic and thermal Energies -610.823635 Eh
Sum of electronic and thermal Enthalpies -610.822691 Eh
Sum of electronic and thermal Free Energies -610.871161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0003 0.0006 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8306 -78.8708 -65.4875 -22.0829 2.4209 -0.4311

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