GENERAL INFO

Title: 000175854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106922
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: -307.240446282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2557 -0.0001 0.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6360 -31.6760 -35.6432 0.0003 -4.0217 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -307.240445994 Eh
Zero-point correction 0.115109 Eh
Thermal correction to Energy 0.122583 Eh
Thermal correction to Enthalpy 0.123527 Eh
Thermal correction to Gibbs Free Energy 0.083416 Eh
Sum of electronic and zero-point Energies -307.125337 Eh
Sum of electronic and thermal Energies -307.117863 Eh
Sum of electronic and thermal Enthalpies -307.116919 Eh
Sum of electronic and thermal Free Energies -307.157030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2557 -0.0001 0.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5563 -31.6909 -35.7229 -0.0002 4.2049 -0.0001

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