GENERAL INFO

Title: /22 22_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474373
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H20BN4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.795156127 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1409 -0.1321 -2.6752 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1111 -125.9763 -141.1735 -8.3092 14.4474 1.4825

JOB |

Energies

Energy Value Units
SCF Done: -940.795156127 Eh
Zero-point correction 0.353421 Eh
Thermal correction to Energy 0.374418 Eh
Thermal correction to Enthalpy 0.375363 Eh
Thermal correction to Gibbs Free Energy 0.300869 Eh
Sum of electronic and zero-point Energies -940.441735 Eh
Sum of electronic and thermal Energies -940.420738 Eh
Sum of electronic and thermal Enthalpies -940.419794 Eh
Sum of electronic and thermal Free Energies -940.494287 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1409 -0.1321 -2.6752 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1110 -125.9763 -141.1735 -8.3092 14.4474 1.4825

JOB |

Energies

Energy Value Units
SCF Done: -941.797453835 Eh

Energy Value Units
HF -941.7974538 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2031 -0.1202 -2.7549 5.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5624 -126.3316 -142.4981 -8.4845 14.9456 1.6282

Report data Creative Commons License
This HTML file Creative Commons License