GENERAL INFO

Title: /initial_complexes Complex_2_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198095
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: -3970.88180575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0665 5.0946 -3.1988 6.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.2229 -299.5475 -323.7913 8.6774 -3.3247 6.2783

JOB |

Energies

Energy Value Units
SCF Done: -3970.88180575 Eh
Zero-point correction 1.163834 Eh
Thermal correction to Energy 1.232850 Eh
Thermal correction to Enthalpy 1.233795 Eh
Thermal correction to Gibbs Free Energy 1.054345 Eh
Sum of electronic and zero-point Energies -3969.717972 Eh
Sum of electronic and thermal Energies -3969.648955 Eh
Sum of electronic and thermal Enthalpies -3969.648011 Eh
Sum of electronic and thermal Free Energies -3969.827461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0665 5.0946 -3.1988 6.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.2229 -299.5475 -323.7913 8.6774 -3.3247 6.2783

Report data Creative Commons License
This HTML file Creative Commons License