GENERAL INFO

Title: 000087595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -305.530222530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7891 -0.1182 0.0587 5.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7653 -46.4485 -38.6913 0.7342 -0.0266 1.3148

JOB |

Energies

Energy Value Units
SCF Done: -305.530240724 Eh
Zero-point correction 0.079340 Eh
Thermal correction to Energy 0.085799 Eh
Thermal correction to Enthalpy 0.086743 Eh
Thermal correction to Gibbs Free Energy 0.048813 Eh
Sum of electronic and zero-point Energies -305.450901 Eh
Sum of electronic and thermal Energies -305.444442 Eh
Sum of electronic and thermal Enthalpies -305.443498 Eh
Sum of electronic and thermal Free Energies -305.481428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1027 0.2367 0.0017 6.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4162 -46.7987 -38.4738 0.9324 -0.0040 -0.0062

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