GENERAL INFO

Title: /initial_complexes Complex_1_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198097
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C36H87HeO8
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: -3511.26382541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 1.4211 -2.6828 3.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0202 -280.1958 -313.5638 -1.3436 -1.2454 8.3906

JOB |

Energies

Energy Value Units
SCF Done: -3511.26382541 Eh
Zero-point correction 1.168624 Eh
Thermal correction to Energy 1.236379 Eh
Thermal correction to Enthalpy 1.237324 Eh
Thermal correction to Gibbs Free Energy 1.060265 Eh
Sum of electronic and zero-point Energies -3510.095201 Eh
Sum of electronic and thermal Energies -3510.027446 Eh
Sum of electronic and thermal Enthalpies -3510.026502 Eh
Sum of electronic and thermal Free Energies -3510.203560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 1.4211 -2.6828 3.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0202 -280.1958 -313.5638 -1.3436 -1.2454 8.3906

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