GENERAL INFO

Title: B_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216082
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C15H14N2
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -689.830497146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 1.5597 0.4062 1.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6273 -98.5300 -98.0629 -0.7877 -3.8815 3.1842

JOB |

Energies

Energy Value Units
SCF Done: -689.830497146 Eh
Zero-point correction 0.254381 Eh
Thermal correction to Energy 0.268533 Eh
Thermal correction to Enthalpy 0.269478 Eh
Thermal correction to Gibbs Free Energy 0.213440 Eh
Sum of electronic and zero-point Energies -689.576116 Eh
Sum of electronic and thermal Energies -689.561964 Eh
Sum of electronic and thermal Enthalpies -689.561020 Eh
Sum of electronic and thermal Free Energies -689.617057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 1.5597 0.4062 1.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6272 -98.5300 -98.0629 -0.7877 -3.8815 3.1842

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