GENERAL INFO

Title: /57 57_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475201
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H47BN3
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: -1359.20842851 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1107 1.6123 -4.5469 5.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6303 -204.1127 -212.7437 -5.1294 5.2665 1.3091

JOB |

Energies

Energy Value Units
SCF Done: -1359.20842851 Eh
Zero-point correction 0.716060 Eh
Thermal correction to Energy 0.755160 Eh
Thermal correction to Enthalpy 0.756104 Eh
Thermal correction to Gibbs Free Energy 0.642449 Eh
Sum of electronic and zero-point Energies -1358.492369 Eh
Sum of electronic and thermal Energies -1358.453268 Eh
Sum of electronic and thermal Enthalpies -1358.452324 Eh
Sum of electronic and thermal Free Energies -1358.565979 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1107 1.6123 -4.5469 5.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6302 -204.1127 -212.7437 -5.1294 5.2665 1.3091

JOB |

Energies

Energy Value Units
SCF Done: -1360.65117473 Eh

Energy Value Units
HF -1360.6511747 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1476 1.5916 -4.4630 5.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7036 -205.8424 -214.4094 -5.2491 5.7045 1.3977

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