GENERAL INFO

Title: 000011716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6997
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: -232.104426075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9988 -1.6761 0.9249 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2198 -36.1671 -29.9182 -0.6277 -1.7124 0.6678

JOB |

Energies

Energy Value Units
SCF Done: -232.104425674 Eh
Zero-point correction 0.109887 Eh
Thermal correction to Energy 0.116391 Eh
Thermal correction to Enthalpy 0.117335 Eh
Thermal correction to Gibbs Free Energy 0.080349 Eh
Sum of electronic and zero-point Energies -231.994539 Eh
Sum of electronic and thermal Energies -231.988035 Eh
Sum of electronic and thermal Enthalpies -231.987090 Eh
Sum of electronic and thermal Free Energies -232.024077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9243 1.7698 -0.8220 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3331 -36.2780 -29.9102 0.2358 1.6481 0.2612

Report data Creative Commons License
This HTML file Creative Commons License