GENERAL INFO

Title: 000094386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61782
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: -382.429295918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8333 -1.8132 -0.2476 3.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0870 -43.7737 -41.9128 1.1839 1.8516 0.7739

JOB |

Energies

Energy Value Units
SCF Done: -382.429303778 Eh
Zero-point correction 0.118988 Eh
Thermal correction to Energy 0.127678 Eh
Thermal correction to Enthalpy 0.128622 Eh
Thermal correction to Gibbs Free Energy 0.085389 Eh
Sum of electronic and zero-point Energies -382.310316 Eh
Sum of electronic and thermal Energies -382.301625 Eh
Sum of electronic and thermal Enthalpies -382.300681 Eh
Sum of electronic and thermal Free Energies -382.343915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7725 1.8856 0.3659 3.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7905 -44.1077 -41.9993 -1.1554 -2.0025 0.5136

Report data Creative Commons License
This HTML file Creative Commons License