GENERAL INFO

Title: 000011725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10
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: -196.218488831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0757 0.0000 0.0915 0.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5937 -33.3277 -31.8326 0.0001 0.0262 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -196.218479670 Eh
Zero-point correction 0.136358 Eh
Thermal correction to Energy 0.141953 Eh
Thermal correction to Enthalpy 0.142897 Eh
Thermal correction to Gibbs Free Energy 0.108032 Eh
Sum of electronic and zero-point Energies -196.082121 Eh
Sum of electronic and thermal Energies -196.076527 Eh
Sum of electronic and thermal Enthalpies -196.075582 Eh
Sum of electronic and thermal Free Energies -196.110447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 0.0000 -0.0931 0.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5966 -33.3277 -31.8314 0.0000 -0.0645 0.0000

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