GENERAL INFO

Title: 000050540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32801
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: -196.229205116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -0.2082 0.0103 0.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0800 -31.6957 -34.2012 -0.3413 0.0882 -0.0847

JOB |

Energies

Energy Value Units
SCF Done: -196.229212113 Eh
Zero-point correction 0.133636 Eh
Thermal correction to Energy 0.140676 Eh
Thermal correction to Enthalpy 0.141620 Eh
Thermal correction to Gibbs Free Energy 0.103547 Eh
Sum of electronic and zero-point Energies -196.095576 Eh
Sum of electronic and thermal Energies -196.088536 Eh
Sum of electronic and thermal Enthalpies -196.087592 Eh
Sum of electronic and thermal Free Energies -196.125665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 0.2060 0.0009 0.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0647 -31.7235 -34.2060 -0.3261 -0.0016 -0.0008

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