GENERAL INFO

Title: III_MD_initialization
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478907
Program: Gaussian 16 ES64L-G16RevC.01
Author: Hölter, Niklas
Formula: C15H14N2O
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -764.607134455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 0.7457 1.3436 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9416 -101.7848 -110.3401 -6.9628 -1.8198 -3.4127

JOB |

Energies

Energy Value Units
SCF Done: -764.607134455 Eh
Zero-point correction 0.261780 Eh
Thermal correction to Energy 0.276184 Eh
Thermal correction to Enthalpy 0.277129 Eh
Thermal correction to Gibbs Free Energy 0.217639 Eh
Sum of electronic and zero-point Energies -764.345354 Eh
Sum of electronic and thermal Energies -764.330950 Eh
Sum of electronic and thermal Enthalpies -764.330006 Eh
Sum of electronic and thermal Free Energies -764.389495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 0.7457 1.3436 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9416 -101.7848 -110.3401 -6.9628 -1.8198 -3.4127

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