GENERAL INFO

Title: /75 75_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475637
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H35BN3
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: -971.296521140 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2414 1.0112 -1.3025 5.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2342 -141.0428 -149.1430 -5.1298 3.2869 -1.0374

JOB |

Energies

Energy Value Units
SCF Done: -971.296521140 Eh
Zero-point correction 0.525606 Eh
Thermal correction to Energy 0.553465 Eh
Thermal correction to Enthalpy 0.554409 Eh
Thermal correction to Gibbs Free Energy 0.465604 Eh
Sum of electronic and zero-point Energies -970.770915 Eh
Sum of electronic and thermal Energies -970.743056 Eh
Sum of electronic and thermal Enthalpies -970.742112 Eh
Sum of electronic and thermal Free Energies -970.830917 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2414 1.0112 -1.3025 5.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2342 -141.0428 -149.1430 -5.1298 3.2869 -1.0374

JOB |

Energies

Energy Value Units
SCF Done: -972.334250810 Eh

Energy Value Units
HF -972.3342508 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1558 1.0051 -1.2616 5.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7577 -142.3071 -150.0611 -5.1265 3.1921 -0.9994

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