GENERAL INFO

Title: /initial_complexes Complex_2_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198094
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C36H86HeO8
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: -3970.46102595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7876 4.8539 -2.2321 5.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.6956 -346.4822 -361.9655 5.5437 -1.9960 4.6522

JOB |

Energies

Energy Value Units
SCF Done: -3970.46102595 Eh
Zero-point correction 1.151907 Eh
Thermal correction to Energy 1.220436 Eh
Thermal correction to Enthalpy 1.221381 Eh
Thermal correction to Gibbs Free Energy 1.043286 Eh
Sum of electronic and zero-point Energies -3969.309119 Eh
Sum of electronic and thermal Energies -3969.240589 Eh
Sum of electronic and thermal Enthalpies -3969.239645 Eh
Sum of electronic and thermal Free Energies -3969.417740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7876 4.8539 -2.2321 5.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.6956 -346.4823 -361.9655 5.5437 -1.9960 4.6522

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