GENERAL INFO

Title: 000008065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5588
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: -307.237710400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6770 -0.5684 2.5589 2.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6857 -33.8782 -34.0995 0.0058 3.4150 1.2640

JOB |

Energies

Energy Value Units
SCF Done: -307.237716583 Eh
Zero-point correction 0.114921 Eh
Thermal correction to Energy 0.122570 Eh
Thermal correction to Enthalpy 0.123514 Eh
Thermal correction to Gibbs Free Energy 0.082893 Eh
Sum of electronic and zero-point Energies -307.122796 Eh
Sum of electronic and thermal Energies -307.115146 Eh
Sum of electronic and thermal Enthalpies -307.114202 Eh
Sum of electronic and thermal Free Energies -307.154824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6798 0.0659 2.6197 2.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6865 -33.4072 -34.7191 0.6076 -3.3373 -1.1371

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