GENERAL INFO

Title: 000010419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6
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: -155.736597782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 -0.0002 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6054 -25.4549 -25.4550 -0.0002 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -155.736593454 Eh
Zero-point correction 0.082692 Eh
Thermal correction to Energy 0.087637 Eh
Thermal correction to Enthalpy 0.088581 Eh
Thermal correction to Gibbs Free Energy 0.055979 Eh
Sum of electronic and zero-point Energies -155.653901 Eh
Sum of electronic and thermal Energies -155.648957 Eh
Sum of electronic and thermal Enthalpies -155.648013 Eh
Sum of electronic and thermal Free Energies -155.680615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0007 0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4442 -25.1800 -17.8912 -0.0544 0.2852 -1.4416

Report data Creative Commons License
This HTML file Creative Commons License