GENERAL INFO

Title: 000007843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -158.192913889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5345 -27.9066 -27.3429 -0.2765 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -158.192907777 Eh
Zero-point correction 0.129712 Eh
Thermal correction to Energy 0.135580 Eh
Thermal correction to Enthalpy 0.136524 Eh
Thermal correction to Gibbs Free Energy 0.101560 Eh
Sum of electronic and zero-point Energies -158.063195 Eh
Sum of electronic and thermal Energies -158.057328 Eh
Sum of electronic and thermal Enthalpies -158.056384 Eh
Sum of electronic and thermal Free Energies -158.091348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5421 -27.8990 -27.3429 0.2677 0.0000 0.0000

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