GENERAL INFO

Title: 000107250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -419.219553901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1706 4.0696 -1.7433 4.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2033 -43.3402 -44.6516 4.1997 7.2027 1.8570

JOB |

Energies

Energy Value Units
SCF Done: -419.219533109 Eh
Zero-point correction 0.103293 Eh
Thermal correction to Energy 0.110560 Eh
Thermal correction to Enthalpy 0.111504 Eh
Thermal correction to Gibbs Free Energy 0.070999 Eh
Sum of electronic and zero-point Energies -419.116240 Eh
Sum of electronic and thermal Energies -419.108973 Eh
Sum of electronic and thermal Enthalpies -419.108029 Eh
Sum of electronic and thermal Free Energies -419.148534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1006 3.7016 2.4615 4.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8303 -42.9273 -45.1641 -5.4324 5.6154 -2.1240

Report data Creative Commons License
This HTML file Creative Commons License