GENERAL INFO

Title: 000141344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73427
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: -270.123121188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2506 -0.1423 -0.9161 2.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1238 -34.0447 -37.1126 -2.4764 -2.7577 -1.1026

JOB |

Energies

Energy Value Units
SCF Done: -270.123122730 Eh
Zero-point correction 0.114531 Eh
Thermal correction to Energy 0.121763 Eh
Thermal correction to Enthalpy 0.122707 Eh
Thermal correction to Gibbs Free Energy 0.083555 Eh
Sum of electronic and zero-point Energies -270.008592 Eh
Sum of electronic and thermal Energies -270.001360 Eh
Sum of electronic and thermal Enthalpies -270.000416 Eh
Sum of electronic and thermal Free Energies -270.039568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 0.1475 -0.9387 2.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7273 -34.0531 -37.2316 -2.3793 2.7437 1.0650

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