GENERAL INFO

Title: 000169880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -611.010487302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1074 1.4026 -0.6348 3.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1812 -82.8943 -67.9831 -7.4683 0.2838 -1.1785

JOB |

Energies

Energy Value Units
SCF Done: -611.010465119 Eh
Zero-point correction 0.167418 Eh
Thermal correction to Energy 0.178810 Eh
Thermal correction to Enthalpy 0.179755 Eh
Thermal correction to Gibbs Free Energy 0.130207 Eh
Sum of electronic and zero-point Energies -610.843047 Eh
Sum of electronic and thermal Energies -610.831655 Eh
Sum of electronic and thermal Enthalpies -610.830710 Eh
Sum of electronic and thermal Free Energies -610.880258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9570 -1.2626 -1.3005 3.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8378 -82.7002 -68.4021 -7.3702 -2.2635 -2.1345

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