GENERAL INFO

Title: 000137031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8
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: -194.992618045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3375 -0.2849 -0.0015 0.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8556 -30.4865 -32.0959 0.0776 -0.0016 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -194.992617873 Eh
Zero-point correction 0.112024 Eh
Thermal correction to Energy 0.116819 Eh
Thermal correction to Enthalpy 0.117763 Eh
Thermal correction to Gibbs Free Energy 0.084554 Eh
Sum of electronic and zero-point Energies -194.880594 Eh
Sum of electronic and thermal Energies -194.875799 Eh
Sum of electronic and thermal Enthalpies -194.874855 Eh
Sum of electronic and thermal Free Energies -194.908064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3379 0.2844 0.0011 0.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8779 -30.5015 -32.0959 -0.0968 0.0016 0.0001

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