GENERAL INFO

Title: /74 74_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475615
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H20BN4
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: -636.360230355 Eh

Spin

S^2

S**2 before annihilation = 0.7810

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8824 -1.4708 0.0419 2.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7515 -98.5223 -83.5136 -4.2126 -0.0901 -2.2299

JOB |

Energies

Energy Value Units
SCF Done: -636.360230355 Eh
Zero-point correction 0.307490 Eh
Thermal correction to Energy 0.324432 Eh
Thermal correction to Enthalpy 0.325376 Eh
Thermal correction to Gibbs Free Energy 0.260581 Eh
Sum of electronic and zero-point Energies -636.052741 Eh
Sum of electronic and thermal Energies -636.035799 Eh
Sum of electronic and thermal Enthalpies -636.034855 Eh
Sum of electronic and thermal Free Energies -636.099650 Eh

Spin

S^2

S**2 before annihilation = 0.7810

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8824 -1.4708 0.0419 2.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7515 -98.5223 -83.5136 -4.2126 -0.0901 -2.2299

JOB |

Energies

Energy Value Units
SCF Done: -637.048654360 Eh

Energy Value Units
HF -637.0486544 Eh

Spin

S^2

S**2 before annihilation = 0.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7881 -1.3657 0.0686 2.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5098 -99.4180 -84.3972 -4.3115 -0.0242 -2.1810

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