GENERAL INFO

Title: /67 67_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475439
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H55BN3
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: -1516.35127232 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 -2.4801 -1.7371 3.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0796 -234.4063 -234.9998 -0.8931 -0.1851 -4.2988

JOB |

Energies

Energy Value Units
SCF Done: -1516.35127232 Eh
Zero-point correction 0.833644 Eh
Thermal correction to Energy 0.877664 Eh
Thermal correction to Enthalpy 0.878608 Eh
Thermal correction to Gibbs Free Energy 0.755034 Eh
Sum of electronic and zero-point Energies -1515.517628 Eh
Sum of electronic and thermal Energies -1515.473609 Eh
Sum of electronic and thermal Enthalpies -1515.472664 Eh
Sum of electronic and thermal Free Energies -1515.596238 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 -2.4801 -1.7371 3.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0797 -234.4063 -234.9998 -0.8931 -0.1851 -4.2988

JOB |

Energies

Energy Value Units
SCF Done: -1517.95850136 Eh

Energy Value Units
HF -1517.9585014 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6123 -2.4625 -1.7099 3.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2659 -236.4560 -237.0329 -1.1410 -0.4338 -4.5208

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