GENERAL INFO

Title: /Node_M1 NU-1000_OH_none
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330727
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C56H54O31Zr6
Calculation type: Single point Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4776.98747013 Eh
Zero-point correction 1.021463 Eh
Thermal correction to Energy 1.105040 Eh
Thermal correction to Enthalpy 1.105985 Eh
Thermal correction to Gibbs Free Energy 0.913032 Eh
Sum of electronic and zero-point Energies -4775.966007 Eh
Sum of electronic and thermal Energies -4775.882430 Eh
Sum of electronic and thermal Enthalpies -4775.881485 Eh
Sum of electronic and thermal Free Energies -4776.074438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1039 1.2672 -1.4207 2.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-536.3230 -572.6123 -598.1394 3.0515 4.2471 4.4052

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