GENERAL INFO

Title: 000191696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -382.365477223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0582 -0.9631 0.0603 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7822 -38.2976 -40.1397 -1.3225 -2.6534 -0.3184

JOB |

Energies

Energy Value Units
SCF Done: -382.365479673 Eh
Zero-point correction 0.119820 Eh
Thermal correction to Energy 0.127846 Eh
Thermal correction to Enthalpy 0.128790 Eh
Thermal correction to Gibbs Free Energy 0.086976 Eh
Sum of electronic and zero-point Energies -382.245660 Eh
Sum of electronic and thermal Energies -382.237634 Eh
Sum of electronic and thermal Enthalpies -382.236690 Eh
Sum of electronic and thermal Free Energies -382.278504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.9667 0.0029 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4963 -38.1604 -40.5228 0.0078 -3.7310 0.0088

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