GENERAL INFO

Title: conh35-H2eta1_vacuum1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H15CoN5
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -428.818752865 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0152 0.5800 0.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.1530 -5.3416 -13.8968 0.0272 0.0113 -0.1788

JOB |

Energies

Energy Value Units
SCF Done: -428.818752865 Eh
Zero-point correction 0.213061 Eh
Thermal correction to Energy 0.224685 Eh
Thermal correction to Enthalpy 0.225629 Eh
Thermal correction to Gibbs Free Energy 0.177690 Eh
Sum of electronic and zero-point Energies -428.605692 Eh
Sum of electronic and thermal Energies -428.594068 Eh
Sum of electronic and thermal Enthalpies -428.593124 Eh
Sum of electronic and thermal Free Energies -428.641063 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0152 0.5800 0.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.1530 -5.3416 -13.8968 0.0272 0.0113 -0.1788

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