GENERAL INFO

Title: 000123834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -381.228796635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9545 -0.0002 -0.4661 6.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0387 -41.7236 -38.6875 0.0005 -0.1745 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -381.228796316 Eh
Zero-point correction 0.099905 Eh
Thermal correction to Energy 0.106217 Eh
Thermal correction to Enthalpy 0.107161 Eh
Thermal correction to Gibbs Free Energy 0.069286 Eh
Sum of electronic and zero-point Energies -381.128891 Eh
Sum of electronic and thermal Energies -381.122579 Eh
Sum of electronic and thermal Enthalpies -381.121635 Eh
Sum of electronic and thermal Free Energies -381.159510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9515 -0.0001 0.5096 6.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9471 -41.7236 -38.6944 -0.0006 0.2786 -0.0028

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