GENERAL INFO

Title: 000123540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 1
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: -232.115275400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3246 1.6687 0.0000 1.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3380 -29.2926 -33.3833 -4.5468 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -232.115270711 Eh
Zero-point correction 0.109641 Eh
Thermal correction to Energy 0.116610 Eh
Thermal correction to Enthalpy 0.117554 Eh
Thermal correction to Gibbs Free Energy 0.079355 Eh
Sum of electronic and zero-point Energies -232.005630 Eh
Sum of electronic and thermal Energies -231.998661 Eh
Sum of electronic and thermal Enthalpies -231.997716 Eh
Sum of electronic and thermal Free Energies -232.035916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 -1.6723 0.0000 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4333 -29.1748 -33.3833 -4.6055 -0.0001 0.0000

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