GENERAL INFO

Title: 000095497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 2
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: -346.523065819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 2.1321 -0.0042 2.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2423 -35.7122 -40.5153 -0.0434 0.0813 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -346.523047144 Eh
Zero-point correction 0.145609 Eh
Thermal correction to Energy 0.153078 Eh
Thermal correction to Enthalpy 0.154022 Eh
Thermal correction to Gibbs Free Energy 0.113934 Eh
Sum of electronic and zero-point Energies -346.377438 Eh
Sum of electronic and thermal Energies -346.369969 Eh
Sum of electronic and thermal Enthalpies -346.369025 Eh
Sum of electronic and thermal Free Energies -346.409113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -2.1320 -0.0038 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2304 -35.7917 -40.5276 -0.0450 0.3705 0.0068

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