GENERAL INFO

Title: 000008857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8446
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: -307.297823196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2302 -1.6646 0.0002 2.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1325 -40.1752 -35.4557 -5.9935 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -307.297830467 Eh
Zero-point correction 0.115017 Eh
Thermal correction to Energy 0.122730 Eh
Thermal correction to Enthalpy 0.123674 Eh
Thermal correction to Gibbs Free Energy 0.081752 Eh
Sum of electronic and zero-point Energies -307.182813 Eh
Sum of electronic and thermal Energies -307.175101 Eh
Sum of electronic and thermal Enthalpies -307.174157 Eh
Sum of electronic and thermal Free Energies -307.216079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1683 -1.7087 0.0002 2.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8348 -40.7100 -35.4557 -5.8144 0.0007 0.0003

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