GENERAL INFO

Title: /107 107_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476336
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H32BN4O
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: -1213.50222906 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1244 -1.8993 2.1968 3.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4157 -177.3616 -172.1312 -8.1601 4.4978 3.3382

JOB |

Energies

Energy Value Units
SCF Done: -1213.50222906 Eh
Zero-point correction 0.522238 Eh
Thermal correction to Energy 0.551751 Eh
Thermal correction to Enthalpy 0.552695 Eh
Thermal correction to Gibbs Free Energy 0.456375 Eh
Sum of electronic and zero-point Energies -1212.979991 Eh
Sum of electronic and thermal Energies -1212.950478 Eh
Sum of electronic and thermal Enthalpies -1212.949534 Eh
Sum of electronic and thermal Free Energies -1213.045854 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1244 -1.8993 2.1968 3.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4156 -177.3616 -172.1312 -8.1600 4.4978 3.3382

JOB |

Energies

Energy Value Units
SCF Done: -1214.80264452 Eh

Energy Value Units
HF -1214.8026445 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1211 -1.9120 2.1544 3.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3778 -178.0421 -172.8950 -8.2934 4.7086 3.2012

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