GENERAL INFO

Title: /84 84_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475872
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H25BN5
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: -694.019024660 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2208 1.1208 -0.3007 1.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7758 -105.8139 -95.9750 4.2274 0.6624 -5.9651

JOB |

Energies

Energy Value Units
SCF Done: -694.019024660 Eh
Zero-point correction 0.365487 Eh
Thermal correction to Energy 0.387003 Eh
Thermal correction to Enthalpy 0.387947 Eh
Thermal correction to Gibbs Free Energy 0.314993 Eh
Sum of electronic and zero-point Energies -693.653538 Eh
Sum of electronic and thermal Energies -693.632022 Eh
Sum of electronic and thermal Enthalpies -693.631078 Eh
Sum of electronic and thermal Free Energies -693.704031 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2208 1.1208 -0.3007 1.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7758 -105.8139 -95.9750 4.2273 0.6624 -5.9651

JOB |

Energies

Energy Value Units
SCF Done: -694.774153150 Eh

Energy Value Units
HF -694.7741531 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1687 1.0768 -0.2733 1.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1588 -106.5467 -97.2993 4.1084 0.6406 -5.9626

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