GENERAL INFO

Title: /18 18_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474288
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BN5O
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

JOB |

Energies

Energy Value Units
SCF Done: -1032.03586927 Eh

Spin

S^2

S**2 before annihilation = 0.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7279 -0.6666 -2.4729 6.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3253 -119.0077 -146.1681 -0.1211 -11.7952 -1.8715

JOB |

Energies

Energy Value Units
SCF Done: -1032.03586927 Eh
Zero-point correction 0.350144 Eh
Thermal correction to Energy 0.371763 Eh
Thermal correction to Enthalpy 0.372708 Eh
Thermal correction to Gibbs Free Energy 0.296985 Eh
Sum of electronic and zero-point Energies -1031.685726 Eh
Sum of electronic and thermal Energies -1031.664106 Eh
Sum of electronic and thermal Enthalpies -1031.663162 Eh
Sum of electronic and thermal Free Energies -1031.738885 Eh

Spin

S^2

S**2 before annihilation = 0.7798

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7279 -0.6667 -2.4730 6.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3254 -119.0077 -146.1681 -0.1211 -11.7952 -1.8715

JOB |

Energies

Energy Value Units
SCF Done: -1033.14309149 Eh

Energy Value Units
HF -1033.1430915 Eh

Spin

S^2

S**2 before annihilation = 0.7787

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7799 -0.6674 -2.4441 6.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6731 -118.8613 -147.0018 0.0057 -11.6520 -1.9815

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