GENERAL INFO

Title: /78 78_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475681
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BN5
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: -651.084836580 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2709 5.5755 -0.5211 6.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1835 -82.1878 -83.9906 1.6876 9.5954 5.8601

JOB |

Energies

Energy Value Units
SCF Done: -651.084836580 Eh
Zero-point correction 0.270100 Eh
Thermal correction to Energy 0.286587 Eh
Thermal correction to Enthalpy 0.287532 Eh
Thermal correction to Gibbs Free Energy 0.223877 Eh
Sum of electronic and zero-point Energies -650.814736 Eh
Sum of electronic and thermal Energies -650.798249 Eh
Sum of electronic and thermal Enthalpies -650.797305 Eh
Sum of electronic and thermal Free Energies -650.860959 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2709 5.5755 -0.5211 6.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1835 -82.1878 -83.9906 1.6876 9.5954 5.8601

JOB |

Energies

Energy Value Units
SCF Done: -651.791762394 Eh

Energy Value Units
HF -651.7917624 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2888 5.3442 -0.5260 5.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3009 -83.0498 -84.8605 1.3967 9.5717 6.0300

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