GENERAL INFO

Title: /107 107_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476337
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: -1213.48534438 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 0.8934 4.5310 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0963 -168.7718 -182.6305 1.5672 -3.1934 -7.4245

JOB |

Energies

Energy Value Units
SCF Done: -1213.48534438 Eh
Zero-point correction 0.519632 Eh
Thermal correction to Energy 0.549226 Eh
Thermal correction to Enthalpy 0.550170 Eh
Thermal correction to Gibbs Free Energy 0.456117 Eh
Sum of electronic and zero-point Energies -1212.965712 Eh
Sum of electronic and thermal Energies -1212.936118 Eh
Sum of electronic and thermal Enthalpies -1212.935174 Eh
Sum of electronic and thermal Free Energies -1213.029227 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 0.8934 4.5310 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0963 -168.7718 -182.6305 1.5672 -3.1934 -7.4245

JOB |

Energies

Energy Value Units
SCF Done: -1214.78469151 Eh

Energy Value Units
HF -1214.7846915 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5973 0.8930 4.4434 4.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0807 -169.4277 -183.4318 1.5544 -3.5260 -7.2598

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