GENERAL INFO

Title: /132 132_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476885
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H31BN3O2
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: -1271.36638061 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0428 -1.2839 -2.1430 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4603 -176.3517 -196.1977 2.2600 -5.3520 -8.0567

JOB |

Energies

Energy Value Units
SCF Done: -1271.36638061 Eh
Zero-point correction 0.516183 Eh
Thermal correction to Energy 0.545307 Eh
Thermal correction to Enthalpy 0.546251 Eh
Thermal correction to Gibbs Free Energy 0.452100 Eh
Sum of electronic and zero-point Energies -1270.850197 Eh
Sum of electronic and thermal Energies -1270.821074 Eh
Sum of electronic and thermal Enthalpies -1270.820129 Eh
Sum of electronic and thermal Free Energies -1270.914280 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0428 -1.2839 -2.1430 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4603 -176.3517 -196.1977 2.2600 -5.3520 -8.0567

JOB |

Energies

Energy Value Units
SCF Done: -1272.73249462 Eh

Energy Value Units
HF -1272.7324946 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0308 -1.3668 -2.1620 2.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1416 -176.6868 -196.8407 2.1175 -5.1487 -7.4487

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