GENERAL INFO

Title: 000000769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -264.153116371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8885 1.1085 -0.0003 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1999 -32.9348 -23.7459 2.5362 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -264.153119736 Eh
Zero-point correction 0.023965 Eh
Thermal correction to Energy 0.027676 Eh
Thermal correction to Enthalpy 0.028620 Eh
Thermal correction to Gibbs Free Energy -0.001998 Eh
Sum of electronic and zero-point Energies -264.129155 Eh
Sum of electronic and thermal Energies -264.125444 Eh
Sum of electronic and thermal Enthalpies -264.124500 Eh
Sum of electronic and thermal Free Energies -264.155118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6088 0.0960 -0.0002 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5292 -34.0258 -23.7460 -0.1070 -0.0001 0.0000

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