GENERAL INFO

Title: 000078475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53072
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: -382.399740008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9165 0.0001 -2.8290 2.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9137 -45.0075 -39.1121 -0.0001 -2.2049 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -382.399759289 Eh
Zero-point correction 0.123115 Eh
Thermal correction to Energy 0.129559 Eh
Thermal correction to Enthalpy 0.130503 Eh
Thermal correction to Gibbs Free Energy 0.093038 Eh
Sum of electronic and zero-point Energies -382.276644 Eh
Sum of electronic and thermal Energies -382.270200 Eh
Sum of electronic and thermal Enthalpies -382.269256 Eh
Sum of electronic and thermal Free Energies -382.306721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9853 -0.0001 2.8058 2.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0224 -45.0074 -39.0160 0.0001 2.0689 0.0001

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