GENERAL INFO

Title: A_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216083
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: -689.822057318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6129 1.6096 -0.0204 1.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4306 -99.0814 -97.1524 -0.0730 -2.0435 2.9122

JOB |

Energies

Energy Value Units
SCF Done: -689.822057318 Eh
Zero-point correction 0.253790 Eh
Thermal correction to Energy 0.268129 Eh
Thermal correction to Enthalpy 0.269073 Eh
Thermal correction to Gibbs Free Energy 0.212592 Eh
Sum of electronic and zero-point Energies -689.568267 Eh
Sum of electronic and thermal Energies -689.553929 Eh
Sum of electronic and thermal Enthalpies -689.552984 Eh
Sum of electronic and thermal Free Energies -689.609465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6129 1.6096 -0.0204 1.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4306 -99.0814 -97.1524 -0.0730 -2.0435 2.9122

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