GENERAL INFO

Title: 000013589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9920
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: -307.206747262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0213 -0.4689 -0.5883 2.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2420 -37.2382 -35.2091 -6.9051 2.0928 1.0030

JOB |

Energies

Energy Value Units
SCF Done: -307.206747601 Eh
Zero-point correction 0.115084 Eh
Thermal correction to Energy 0.122174 Eh
Thermal correction to Enthalpy 0.123118 Eh
Thermal correction to Gibbs Free Energy 0.083637 Eh
Sum of electronic and zero-point Energies -307.091663 Eh
Sum of electronic and thermal Energies -307.084574 Eh
Sum of electronic and thermal Enthalpies -307.083629 Eh
Sum of electronic and thermal Free Energies -307.123111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0286 0.5042 0.5310 2.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3581 -37.3495 -35.2797 6.8198 -2.2972 1.2798

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