GENERAL INFO

Title: /initial_complexes Complex_11_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198077
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H15N5
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: -778.073188592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.7971 3.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4319 -35.4917 -70.6643 -0.0002 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -778.073188592 Eh
Zero-point correction 0.176315 Eh
Thermal correction to Energy 0.189105 Eh
Thermal correction to Enthalpy 0.190050 Eh
Thermal correction to Gibbs Free Energy 0.137809 Eh
Sum of electronic and zero-point Energies -777.896874 Eh
Sum of electronic and thermal Energies -777.884083 Eh
Sum of electronic and thermal Enthalpies -777.883139 Eh
Sum of electronic and thermal Free Energies -777.935380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.7971 3.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4319 -35.4917 -70.6643 -0.0002 -0.0001 0.0002

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