GENERAL INFO

Title: 000007844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -156.968385040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4695 0.1040 0.0517 0.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9480 -27.9922 -24.8297 1.0440 -0.1761 0.3887

JOB |

Energies

Energy Value Units
SCF Done: -156.968375309 Eh
Zero-point correction 0.106461 Eh
Thermal correction to Energy 0.111831 Eh
Thermal correction to Enthalpy 0.112775 Eh
Thermal correction to Gibbs Free Energy 0.078784 Eh
Sum of electronic and zero-point Energies -156.861915 Eh
Sum of electronic and thermal Energies -156.856544 Eh
Sum of electronic and thermal Enthalpies -156.855600 Eh
Sum of electronic and thermal Free Energies -156.889591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4699 0.0205 0.1128 0.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0556 -25.6703 -27.0988 0.5866 0.9365 -1.4389

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