GENERAL INFO

Title: /initial_complexes Complex_8_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198083
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C52H58BeO3
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4038.77006357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4870 -0.9162 -1.5002 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2097 -272.9597 -313.8502 -2.8459 -2.5610 8.8814

JOB |

Energies

Energy Value Units
SCF Done: -4038.77006357 Eh
Zero-point correction 0.915860 Eh
Thermal correction to Energy 0.974040 Eh
Thermal correction to Enthalpy 0.974984 Eh
Thermal correction to Gibbs Free Energy 0.825575 Eh
Sum of electronic and zero-point Energies -4037.854204 Eh
Sum of electronic and thermal Energies -4037.796024 Eh
Sum of electronic and thermal Enthalpies -4037.795079 Eh
Sum of electronic and thermal Free Energies -4037.944489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4870 -0.9162 -1.5002 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2096 -272.9600 -313.8502 -2.8460 -2.5611 8.8815

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