GENERAL INFO

Title: /initial_complexes Complex_15_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198069
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C52H51OsP4
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3466.62426183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1928 0.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.1294 -324.5554 -305.7996 -2.0224 -0.0001 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -3466.62426183 Eh
Zero-point correction 0.874280 Eh
Thermal correction to Energy 0.927201 Eh
Thermal correction to Enthalpy 0.928145 Eh
Thermal correction to Gibbs Free Energy 0.787128 Eh
Sum of electronic and zero-point Energies -3465.749982 Eh
Sum of electronic and thermal Energies -3465.697061 Eh
Sum of electronic and thermal Enthalpies -3465.696117 Eh
Sum of electronic and thermal Free Energies -3465.837134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1928 0.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.1292 -324.5552 -305.7995 -2.0223 -0.0001 -0.0027

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