GENERAL INFO

Title: /geo_opt 3c_core_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311886
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C14H13N
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: -595.893434979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5561 0.5960 0.3395 2.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9841 -78.4668 -96.3991 1.5413 1.0386 -0.1434

JOB |

Energies

Energy Value Units
SCF Done: -595.893434979 Eh
Zero-point correction 0.232369 Eh
Thermal correction to Energy 0.244822 Eh
Thermal correction to Enthalpy 0.245766 Eh
Thermal correction to Gibbs Free Energy 0.193609 Eh
Sum of electronic and zero-point Energies -595.661066 Eh
Sum of electronic and thermal Energies -595.648613 Eh
Sum of electronic and thermal Enthalpies -595.647669 Eh
Sum of electronic and thermal Free Energies -595.699826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5561 0.5960 0.3395 2.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9841 -78.4668 -96.3991 1.5413 1.0386 -0.1434

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