GENERAL INFO

Title: 000138570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71994
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: -307.201353690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 3.4700 -0.0002 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8076 -41.2638 -36.1166 0.0445 -1.2829 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -307.201361605 Eh
Zero-point correction 0.117735 Eh
Thermal correction to Energy 0.123289 Eh
Thermal correction to Enthalpy 0.124233 Eh
Thermal correction to Gibbs Free Energy 0.089041 Eh
Sum of electronic and zero-point Energies -307.083627 Eh
Sum of electronic and thermal Energies -307.078073 Eh
Sum of electronic and thermal Enthalpies -307.077129 Eh
Sum of electronic and thermal Free Energies -307.112320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 3.4700 0.0001 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7445 -41.4067 -36.1794 -0.0062 -1.1709 0.0006

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