GENERAL INFO

Title: /initial_complexes Complex_13_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198072
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C60H66O8P4Ru
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4386.12544063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.2335 -0.0009 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.7521 -431.6997 -436.5378 0.0012 -11.4305 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -4386.12544063 Eh
Zero-point correction 1.122672 Eh
Thermal correction to Energy 1.195655 Eh
Thermal correction to Enthalpy 1.196599 Eh
Thermal correction to Gibbs Free Energy 1.010833 Eh
Sum of electronic and zero-point Energies -4385.002768 Eh
Sum of electronic and thermal Energies -4384.929786 Eh
Sum of electronic and thermal Enthalpies -4384.928842 Eh
Sum of electronic and thermal Free Energies -4385.114607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.2335 -0.0009 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.7525 -431.7003 -436.5378 0.0012 -11.4303 0.0008

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