GENERAL INFO

Title: 000121763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -271.348221440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8760 -0.5588 1.7068 2.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8232 -36.2470 -38.2687 -1.2695 4.1644 1.5062

JOB |

Energies

Energy Value Units
SCF Done: -271.348224060 Eh
Zero-point correction 0.138784 Eh
Thermal correction to Energy 0.146098 Eh
Thermal correction to Enthalpy 0.147043 Eh
Thermal correction to Gibbs Free Energy 0.107908 Eh
Sum of electronic and zero-point Energies -271.209440 Eh
Sum of electronic and thermal Energies -271.202126 Eh
Sum of electronic and thermal Enthalpies -271.201181 Eh
Sum of electronic and thermal Free Energies -271.240316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8699 0.6767 1.6702 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9895 -36.4949 -38.1172 -1.6407 -4.1685 -1.7087

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