GENERAL INFO

Title: 000077314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48123
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: -345.317002388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7750 1.4947 0.5358 1.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4633 -45.2391 -42.4399 -0.2981 -0.5758 -1.6806

JOB |

Energies

Energy Value Units
SCF Done: -345.317000772 Eh
Zero-point correction 0.119785 Eh
Thermal correction to Energy 0.128247 Eh
Thermal correction to Enthalpy 0.129191 Eh
Thermal correction to Gibbs Free Energy 0.085449 Eh
Sum of electronic and zero-point Energies -345.197216 Eh
Sum of electronic and thermal Energies -345.188754 Eh
Sum of electronic and thermal Enthalpies -345.187809 Eh
Sum of electronic and thermal Free Energies -345.231552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7335 -1.5880 0.2493 1.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6361 -45.9327 -41.6902 0.7409 0.4400 0.3670

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