GENERAL INFO

Title: 000037714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25342
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: -382.442848556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1802 0.1304 -0.0007 1.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1036 -49.2174 -41.0118 -1.6251 0.0139 0.0240

JOB |

Energies

Energy Value Units
SCF Done: -382.442849695 Eh
Zero-point correction 0.120259 Eh
Thermal correction to Energy 0.128514 Eh
Thermal correction to Enthalpy 0.129458 Eh
Thermal correction to Gibbs Free Energy 0.086725 Eh
Sum of electronic and zero-point Energies -382.322590 Eh
Sum of electronic and thermal Energies -382.314335 Eh
Sum of electronic and thermal Enthalpies -382.313391 Eh
Sum of electronic and thermal Free Energies -382.356125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1825 0.1083 -0.0003 1.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1889 -49.2716 -41.0118 1.3016 0.0043 0.0014

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