GENERAL INFO

Title: 000013004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10360
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: -270.163000135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7491 3.1195 -0.0099 3.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2704 -39.1010 -35.8358 2.3134 -0.0079 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -270.163001018 Eh
Zero-point correction 0.116625 Eh
Thermal correction to Energy 0.123321 Eh
Thermal correction to Enthalpy 0.124266 Eh
Thermal correction to Gibbs Free Energy 0.086041 Eh
Sum of electronic and zero-point Energies -270.046376 Eh
Sum of electronic and thermal Energies -270.039680 Eh
Sum of electronic and thermal Enthalpies -270.038736 Eh
Sum of electronic and thermal Free Energies -270.076960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6105 -3.1496 0.0013 3.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0673 -39.4584 -35.8358 -2.0857 0.0022 -0.0003

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