GENERAL INFO

Title: /110 110_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476401
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H34BN4O
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: -1443.13759563 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 -0.8742 -1.8083 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6274 -214.3593 -201.9482 0.4185 -2.1299 2.3274

JOB |

Energies

Energy Value Units
SCF Done: -1443.13759563 Eh
Zero-point correction 0.585003 Eh
Thermal correction to Energy 0.617525 Eh
Thermal correction to Enthalpy 0.618469 Eh
Thermal correction to Gibbs Free Energy 0.517920 Eh
Sum of electronic and zero-point Energies -1442.552593 Eh
Sum of electronic and thermal Energies -1442.520071 Eh
Sum of electronic and thermal Enthalpies -1442.519127 Eh
Sum of electronic and thermal Free Energies -1442.619676 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 -0.8742 -1.8083 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6274 -214.3593 -201.9482 0.4185 -2.1300 2.3274

JOB |

Energies

Energy Value Units
SCF Done: -1444.67058350 Eh

Energy Value Units
HF -1444.6705835 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0927 -0.9115 -1.6547 3.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2341 -215.3088 -203.1294 0.6880 -2.4971 2.1785

Report data Creative Commons License
This HTML file Creative Commons License