GENERAL INFO

Title: 000155743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 5
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: -763.364380900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7167 2.1487 0.4376 2.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1477 -74.6101 -91.0545 -1.6834 -5.3392 -1.8534

JOB |

Energies

Energy Value Units
SCF Done: -763.364344078 Eh
Zero-point correction 0.201894 Eh
Thermal correction to Energy 0.217816 Eh
Thermal correction to Enthalpy 0.218760 Eh
Thermal correction to Gibbs Free Energy 0.155337 Eh
Sum of electronic and zero-point Energies -763.162450 Eh
Sum of electronic and thermal Energies -763.146528 Eh
Sum of electronic and thermal Enthalpies -763.145584 Eh
Sum of electronic and thermal Free Energies -763.209007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0125 1.8598 -0.4932 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4846 -74.1300 -91.1250 0.4983 -5.4220 0.5749

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