GENERAL INFO

Title: 000123286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: P 4
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: -1364.64892404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1988 -54.1997 -54.1999 0.0003 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1364.64891895 Eh
Zero-point correction 0.005013 Eh
Thermal correction to Energy 0.009939 Eh
Thermal correction to Enthalpy 0.010884 Eh
Thermal correction to Gibbs Free Energy -0.024410 Eh
Sum of electronic and zero-point Energies -1364.643906 Eh
Sum of electronic and thermal Energies -1364.638979 Eh
Sum of electronic and thermal Enthalpies -1364.638035 Eh
Sum of electronic and thermal Free Energies -1364.673329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1987 -54.1995 -54.2002 0.0001 0.0000 0.0001

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