GENERAL INFO

Title: 000066051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -264.591305737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8375 -1.0596 -1.0485 3.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7962 -22.1615 -21.3919 -3.0475 2.8068 -0.5034

JOB |

Energies

Energy Value Units
SCF Done: -264.591311471 Eh
Zero-point correction 0.033540 Eh
Thermal correction to Energy 0.038459 Eh
Thermal correction to Enthalpy 0.039403 Eh
Thermal correction to Gibbs Free Energy 0.006232 Eh
Sum of electronic and zero-point Energies -264.557771 Eh
Sum of electronic and thermal Energies -264.552852 Eh
Sum of electronic and thermal Enthalpies -264.551908 Eh
Sum of electronic and thermal Free Energies -264.585079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0028 0.7333 0.8481 3.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7837 -21.7711 -22.3821 3.7627 -1.8680 -0.3423

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