GENERAL INFO

Title: 000097496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -609.970457519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0597 -3.7343 0.5392 6.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8466 -65.4281 -64.3311 7.9653 -8.6481 1.4259

JOB |

Energies

Energy Value Units
SCF Done: -609.970412939 Eh
Zero-point correction 0.158017 Eh
Thermal correction to Energy 0.171308 Eh
Thermal correction to Enthalpy 0.172252 Eh
Thermal correction to Gibbs Free Energy 0.117464 Eh
Sum of electronic and zero-point Energies -609.812396 Eh
Sum of electronic and thermal Energies -609.799105 Eh
Sum of electronic and thermal Enthalpies -609.798161 Eh
Sum of electronic and thermal Free Energies -609.852949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1291 -2.9944 2.1369 6.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1386 -64.3471 -66.4031 2.0755 -11.6433 1.3656

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