GENERAL INFO

Title: 000092981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59600
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: -270.111548685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5504 -1.4314 1.1969 1.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0772 -40.2570 -34.9918 2.4085 -2.0938 2.3342

JOB |

Energies

Energy Value Units
SCF Done: -270.111581528 Eh
Zero-point correction 0.114733 Eh
Thermal correction to Energy 0.122290 Eh
Thermal correction to Enthalpy 0.123234 Eh
Thermal correction to Gibbs Free Energy 0.083648 Eh
Sum of electronic and zero-point Energies -269.996848 Eh
Sum of electronic and thermal Energies -269.989292 Eh
Sum of electronic and thermal Enthalpies -269.988348 Eh
Sum of electronic and thermal Free Energies -270.027934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7432 -1.3056 -1.2363 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0723 -39.1285 -35.2569 -3.3135 -2.6701 -2.0853

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