GENERAL INFO

Title: 000088703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56287
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: -307.270959559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3081 0.0390 -2.6304 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7908 -35.6894 -37.0544 -0.3064 -1.8534 0.1704

JOB |

Energies

Energy Value Units
SCF Done: -307.270950578 Eh
Zero-point correction 0.113594 Eh
Thermal correction to Energy 0.121065 Eh
Thermal correction to Enthalpy 0.122009 Eh
Thermal correction to Gibbs Free Energy 0.082788 Eh
Sum of electronic and zero-point Energies -307.157357 Eh
Sum of electronic and thermal Energies -307.149886 Eh
Sum of electronic and thermal Enthalpies -307.148942 Eh
Sum of electronic and thermal Free Energies -307.188162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6097 -0.0014 -2.4576 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6280 -35.6765 -37.3781 -0.0064 -2.1633 0.0046

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