GENERAL INFO

Title: 000010041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12
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: -197.446310057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7216 -34.7217 -34.7200 -0.0001 0.0011 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -197.446327709 Eh
Zero-point correction 0.156247 Eh
Thermal correction to Energy 0.163460 Eh
Thermal correction to Enthalpy 0.164404 Eh
Thermal correction to Gibbs Free Energy 0.126752 Eh
Sum of electronic and zero-point Energies -197.290081 Eh
Sum of electronic and thermal Energies -197.282868 Eh
Sum of electronic and thermal Enthalpies -197.281924 Eh
Sum of electronic and thermal Free Energies -197.319576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7197 -34.7221 -34.7212 -0.0003 -0.0006 0.0004

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