GENERAL INFO

Title: 000143088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -345.329491400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4957 -0.5062 1.2461 1.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3556 -40.6150 -45.6340 0.5636 3.2711 1.3175

JOB |

Energies

Energy Value Units
SCF Done: -345.329485681 Eh
Zero-point correction 0.120270 Eh
Thermal correction to Energy 0.128386 Eh
Thermal correction to Enthalpy 0.129331 Eh
Thermal correction to Gibbs Free Energy 0.086801 Eh
Sum of electronic and zero-point Energies -345.209215 Eh
Sum of electronic and thermal Energies -345.201099 Eh
Sum of electronic and thermal Enthalpies -345.200155 Eh
Sum of electronic and thermal Free Energies -345.242685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6210 -0.2156 -1.2739 1.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6909 -40.8670 -45.0076 -2.1310 -3.0933 -1.3080

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