GENERAL INFO

Title: 000110788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -307.241760692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0192 3.2440 1.6524 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8905 -37.1645 -35.9030 -5.1500 -0.7981 -0.7403

JOB |

Energies

Energy Value Units
SCF Done: -307.241770434 Eh
Zero-point correction 0.113584 Eh
Thermal correction to Energy 0.121233 Eh
Thermal correction to Enthalpy 0.122177 Eh
Thermal correction to Gibbs Free Energy 0.081687 Eh
Sum of electronic and zero-point Energies -307.128186 Eh
Sum of electronic and thermal Energies -307.120538 Eh
Sum of electronic and thermal Enthalpies -307.119594 Eh
Sum of electronic and thermal Free Energies -307.160083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6308 3.4084 1.9575 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3640 -38.4511 -36.0598 -5.4325 -1.3223 -1.1344

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