GENERAL INFO

Title: 000020024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15138
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: -232.108022829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4389 -0.0367 -0.8685 2.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3824 -30.1337 -29.7311 1.0348 0.8990 -0.4134

JOB |

Energies

Energy Value Units
SCF Done: -232.108002411 Eh
Zero-point correction 0.110575 Eh
Thermal correction to Energy 0.117089 Eh
Thermal correction to Enthalpy 0.118033 Eh
Thermal correction to Gibbs Free Energy 0.080940 Eh
Sum of electronic and zero-point Energies -231.997428 Eh
Sum of electronic and thermal Energies -231.990914 Eh
Sum of electronic and thermal Enthalpies -231.989970 Eh
Sum of electronic and thermal Free Energies -232.027062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4239 0.2688 -0.8694 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2619 -30.3302 -29.6372 1.2981 -0.7971 0.3133

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