GENERAL INFO

Title: 000028429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23067
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: -345.290720727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6419 3.8323 1.0776 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5069 -43.3548 -44.2939 -3.9307 4.5679 -0.6232

JOB |

Energies

Energy Value Units
SCF Done: -345.290709309 Eh
Zero-point correction 0.119405 Eh
Thermal correction to Energy 0.127512 Eh
Thermal correction to Enthalpy 0.128456 Eh
Thermal correction to Gibbs Free Energy 0.086609 Eh
Sum of electronic and zero-point Energies -345.171305 Eh
Sum of electronic and thermal Energies -345.163198 Eh
Sum of electronic and thermal Enthalpies -345.162253 Eh
Sum of electronic and thermal Free Energies -345.204100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5614 -3.6281 -1.6676 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3690 -43.7580 -44.5472 4.6280 -3.8427 -0.5685

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