GENERAL INFO

Title: 000092135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60203
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: -382.441904827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4849 0.8423 0.6565 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9780 -41.6346 -46.2902 3.0131 -2.7439 3.0710

JOB |

Energies

Energy Value Units
SCF Done: -382.441910087 Eh
Zero-point correction 0.119403 Eh
Thermal correction to Energy 0.127698 Eh
Thermal correction to Enthalpy 0.128642 Eh
Thermal correction to Gibbs Free Energy 0.086198 Eh
Sum of electronic and zero-point Energies -382.322507 Eh
Sum of electronic and thermal Energies -382.314212 Eh
Sum of electronic and thermal Enthalpies -382.313268 Eh
Sum of electronic and thermal Free Energies -382.355712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4764 -0.9263 0.5544 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2246 -40.9840 -46.9307 2.7143 3.1874 -2.3734

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