GENERAL INFO

Title: 000102442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 1
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: -270.108129694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1548 2.0863 -1.2903 2.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3308 -38.0433 -34.4710 4.8207 -3.7106 1.4920

JOB |

Energies

Energy Value Units
SCF Done: -270.108100954 Eh
Zero-point correction 0.114811 Eh
Thermal correction to Energy 0.122381 Eh
Thermal correction to Enthalpy 0.123325 Eh
Thermal correction to Gibbs Free Energy 0.083681 Eh
Sum of electronic and zero-point Energies -269.993290 Eh
Sum of electronic and thermal Energies -269.985720 Eh
Sum of electronic and thermal Enthalpies -269.984776 Eh
Sum of electronic and thermal Free Energies -270.024420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 2.0604 -1.3306 2.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7208 -36.6922 -34.7377 4.5179 -3.9323 1.1252

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