GENERAL INFO

Title: 000008845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8453
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: -459.699619256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4971 3.8167 -3.4278 5.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1419 -60.8886 -52.6512 5.2346 1.6628 -1.9558

JOB |

Energies

Energy Value Units
SCF Done: -459.699597339 Eh
Zero-point correction 0.150994 Eh
Thermal correction to Energy 0.161520 Eh
Thermal correction to Enthalpy 0.162464 Eh
Thermal correction to Gibbs Free Energy 0.113393 Eh
Sum of electronic and zero-point Energies -459.548604 Eh
Sum of electronic and thermal Energies -459.538077 Eh
Sum of electronic and thermal Enthalpies -459.537133 Eh
Sum of electronic and thermal Free Energies -459.586205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5203 -4.0454 -3.1510 5.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3466 -60.9507 -52.7707 5.4679 -1.7477 2.1562

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