GENERAL INFO

Title: 000012585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10785
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: -196.224724650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -0.0216 -0.0197 0.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0906 -34.4542 -31.3425 0.8165 0.1594 0.2114

JOB |

Energies

Energy Value Units
SCF Done: -196.224719736 Eh
Zero-point correction 0.134117 Eh
Thermal correction to Energy 0.140982 Eh
Thermal correction to Enthalpy 0.141926 Eh
Thermal correction to Gibbs Free Energy 0.104074 Eh
Sum of electronic and zero-point Energies -196.090603 Eh
Sum of electronic and thermal Energies -196.083738 Eh
Sum of electronic and thermal Enthalpies -196.082793 Eh
Sum of electronic and thermal Free Energies -196.120646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 0.0003 0.0295 0.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1277 -32.8293 -32.9314 -0.4672 0.7844 1.5454

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