GENERAL INFO

Title: 000102657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 3
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: -459.743484401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3142 -2.7648 -1.5973 3.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5077 -56.9266 -52.4432 3.1001 5.1130 -2.2456

JOB |

Energies

Energy Value Units
SCF Done: -459.743465471 Eh
Zero-point correction 0.154888 Eh
Thermal correction to Energy 0.164434 Eh
Thermal correction to Enthalpy 0.165378 Eh
Thermal correction to Gibbs Free Energy 0.118693 Eh
Sum of electronic and zero-point Energies -459.588577 Eh
Sum of electronic and thermal Energies -459.579031 Eh
Sum of electronic and thermal Enthalpies -459.578087 Eh
Sum of electronic and thermal Free Energies -459.624772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2545 3.1604 0.6934 3.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8018 -57.4458 -51.8153 5.5014 -2.1663 -2.3560

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