GENERAL INFO

Title: 000070203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47286
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: -270.165101054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6195 2.7802 0.0041 3.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4715 -37.1596 -37.2492 -4.2534 -1.3049 1.0120

JOB |

Energies

Energy Value Units
SCF Done: -270.165080550 Eh
Zero-point correction 0.116005 Eh
Thermal correction to Energy 0.123012 Eh
Thermal correction to Enthalpy 0.123956 Eh
Thermal correction to Gibbs Free Energy 0.085093 Eh
Sum of electronic and zero-point Energies -270.049076 Eh
Sum of electronic and thermal Energies -270.042069 Eh
Sum of electronic and thermal Enthalpies -270.041125 Eh
Sum of electronic and thermal Free Energies -270.079988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6019 3.1455 -0.3095 3.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7545 -39.9317 -37.3750 3.6223 -1.8008 0.0102

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