GENERAL INFO

Title: 000031275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20275
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: -307.251920898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2427 -29.2756 -36.4183 -0.0047 2.7295 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -307.251919749 Eh
Zero-point correction 0.118899 Eh
Thermal correction to Energy 0.124322 Eh
Thermal correction to Enthalpy 0.125266 Eh
Thermal correction to Gibbs Free Energy 0.090309 Eh
Sum of electronic and zero-point Energies -307.133020 Eh
Sum of electronic and thermal Energies -307.127598 Eh
Sum of electronic and thermal Enthalpies -307.126653 Eh
Sum of electronic and thermal Free Energies -307.161611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2756 -44.0506 -36.6106 -0.0007 0.0001 2.9862

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