GENERAL INFO

Title: 000139100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71542
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: -459.745518033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2669 -0.2177 -3.6629 4.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7629 -49.4113 -58.2613 -8.2043 -0.6277 -1.0963

JOB |

Energies

Energy Value Units
SCF Done: -459.745511887 Eh
Zero-point correction 0.151488 Eh
Thermal correction to Energy 0.162546 Eh
Thermal correction to Enthalpy 0.163491 Eh
Thermal correction to Gibbs Free Energy 0.112010 Eh
Sum of electronic and zero-point Energies -459.594024 Eh
Sum of electronic and thermal Energies -459.582965 Eh
Sum of electronic and thermal Enthalpies -459.582021 Eh
Sum of electronic and thermal Free Energies -459.633502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1221 1.2606 -3.5372 4.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2770 -50.5910 -57.5467 -7.4505 -3.6054 1.8510

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