GENERAL INFO

Title: 000008004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5645
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: -196.219482541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4981 -0.0390 -0.1287 0.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2577 -33.3214 -32.4336 -0.5560 0.5187 1.5708

JOB |

Energies

Energy Value Units
SCF Done: -196.219492242 Eh
Zero-point correction 0.134428 Eh
Thermal correction to Energy 0.141120 Eh
Thermal correction to Enthalpy 0.142064 Eh
Thermal correction to Gibbs Free Energy 0.104378 Eh
Sum of electronic and zero-point Energies -196.085064 Eh
Sum of electronic and thermal Energies -196.078372 Eh
Sum of electronic and thermal Enthalpies -196.077428 Eh
Sum of electronic and thermal Free Energies -196.115114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4986 0.0953 0.0921 0.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3347 -31.8644 -33.9022 0.2549 -0.6987 1.2875

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