GENERAL INFO

Title: 000014262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9450
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: -194.996947539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6477 0.0000 -0.0103 0.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3840 -30.0457 -32.1984 0.0000 0.5364 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -194.996948410 Eh
Zero-point correction 0.113043 Eh
Thermal correction to Energy 0.118217 Eh
Thermal correction to Enthalpy 0.119161 Eh
Thermal correction to Gibbs Free Energy 0.084984 Eh
Sum of electronic and zero-point Energies -194.883906 Eh
Sum of electronic and thermal Energies -194.878732 Eh
Sum of electronic and thermal Enthalpies -194.877787 Eh
Sum of electronic and thermal Free Energies -194.911964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 0.0000 -0.0025 0.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4492 -30.0456 -32.1854 0.0000 0.5460 0.0000

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