GENERAL INFO

Title: 000265571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3
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: -459.702832424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1453 -2.2439 0.8454 2.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8805 -57.5646 -53.1953 -5.4434 -3.3707 2.6319

JOB |

Energies

Energy Value Units
SCF Done: -459.702808253 Eh
Zero-point correction 0.153942 Eh
Thermal correction to Energy 0.163492 Eh
Thermal correction to Enthalpy 0.164436 Eh
Thermal correction to Gibbs Free Energy 0.119907 Eh
Sum of electronic and zero-point Energies -459.548866 Eh
Sum of electronic and thermal Energies -459.539316 Eh
Sum of electronic and thermal Enthalpies -459.538372 Eh
Sum of electronic and thermal Free Energies -459.582901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0232 2.2295 -0.8943 2.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2921 -56.3776 -53.3999 5.7551 3.1196 2.6307

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