GENERAL INFO

Title: 000066295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39543
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: -270.118396357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2219 -1.6546 -0.8999 1.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4730 -39.2060 -33.9037 -6.3073 -3.1312 -1.5101

JOB |

Energies

Energy Value Units
SCF Done: -270.118396929 Eh
Zero-point correction 0.115308 Eh
Thermal correction to Energy 0.123291 Eh
Thermal correction to Enthalpy 0.124235 Eh
Thermal correction to Gibbs Free Energy 0.082162 Eh
Sum of electronic and zero-point Energies -270.003089 Eh
Sum of electronic and thermal Energies -269.995106 Eh
Sum of electronic and thermal Enthalpies -269.994162 Eh
Sum of electronic and thermal Free Energies -270.036235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -1.6287 -0.9506 1.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2876 -39.0261 -34.1098 -6.0011 -3.1697 -1.7402

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