GENERAL INFO

Title: 000061020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45164
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: -270.171198072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9782 -0.9455 -0.0004 5.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5150 -33.7637 -37.3898 1.7547 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -270.171201261 Eh
Zero-point correction 0.115091 Eh
Thermal correction to Energy 0.122581 Eh
Thermal correction to Enthalpy 0.123525 Eh
Thermal correction to Gibbs Free Energy 0.083454 Eh
Sum of electronic and zero-point Energies -270.056110 Eh
Sum of electronic and thermal Energies -270.048620 Eh
Sum of electronic and thermal Enthalpies -270.047676 Eh
Sum of electronic and thermal Free Energies -270.087747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9660 1.0077 0.0004 5.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3560 -33.8592 -37.3898 -2.1139 -0.0001 0.0003

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