GENERAL INFO

Title: 000008882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8431
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: -195.026434774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 0.3036 0.0969 0.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7715 -30.4840 -32.3819 -0.0235 0.0052 0.1482

JOB |

Energies

Energy Value Units
SCF Done: -195.026439740 Eh
Zero-point correction 0.114604 Eh
Thermal correction to Energy 0.119336 Eh
Thermal correction to Enthalpy 0.120280 Eh
Thermal correction to Gibbs Free Energy 0.087112 Eh
Sum of electronic and zero-point Energies -194.911836 Eh
Sum of electronic and thermal Energies -194.907104 Eh
Sum of electronic and thermal Enthalpies -194.906160 Eh
Sum of electronic and thermal Free Energies -194.939328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.3038 0.0968 0.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7707 -30.5173 -32.3820 -0.0003 -0.0003 -0.1427

Report data Creative Commons License
This HTML file Creative Commons License