GENERAL INFO

Title: 000012309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12864
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: -194.976632749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0287 0.1521 -0.0021 1.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2071 -31.6684 -32.1270 -1.4937 0.0144 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -194.976634441 Eh
Zero-point correction 0.110936 Eh
Thermal correction to Energy 0.117386 Eh
Thermal correction to Enthalpy 0.118330 Eh
Thermal correction to Gibbs Free Energy 0.081552 Eh
Sum of electronic and zero-point Energies -194.865699 Eh
Sum of electronic and thermal Energies -194.859249 Eh
Sum of electronic and thermal Enthalpies -194.858304 Eh
Sum of electronic and thermal Free Energies -194.895082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0299 0.1434 -0.0004 1.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5812 -31.6927 -32.1271 1.4479 -0.0002 -0.0005

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