GENERAL INFO

Title: 000009253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8159
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: -196.245311147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 0.0009 0.0008 0.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1768 -33.1920 -31.8831 -0.0019 -0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -196.245333655 Eh
Zero-point correction 0.138178 Eh
Thermal correction to Energy 0.142553 Eh
Thermal correction to Enthalpy 0.143497 Eh
Thermal correction to Gibbs Free Energy 0.111010 Eh
Sum of electronic and zero-point Energies -196.107155 Eh
Sum of electronic and thermal Energies -196.102781 Eh
Sum of electronic and thermal Enthalpies -196.101837 Eh
Sum of electronic and thermal Free Energies -196.134324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 0.0022 0.0007 0.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1769 -33.1919 -31.8832 -0.0010 0.0012 0.0092

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