GENERAL INFO

Title: 000070204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47285
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: -270.129354595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 1.2256 1.5506 1.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2562 -41.5420 -32.3956 0.0971 -0.0066 -5.0449

JOB |

Energies

Energy Value Units
SCF Done: -270.129344763 Eh
Zero-point correction 0.114711 Eh
Thermal correction to Energy 0.122175 Eh
Thermal correction to Enthalpy 0.123120 Eh
Thermal correction to Gibbs Free Energy 0.083214 Eh
Sum of electronic and zero-point Energies -270.014634 Eh
Sum of electronic and thermal Energies -270.007169 Eh
Sum of electronic and thermal Enthalpies -270.006225 Eh
Sum of electronic and thermal Free Energies -270.046131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 -1.1466 1.6101 1.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2557 -40.9642 -32.9265 0.0655 0.0228 5.4424

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