GENERAL INFO

Title: /20 20_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474351
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BN4
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: -633.878238187 Eh

Spin

S^2

S**2 before annihilation = 0.7729

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7920 -1.9687 0.0000 5.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3535 -99.7189 -89.4130 5.0977 0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -633.878238187 Eh
Zero-point correction 0.260318 Eh
Thermal correction to Energy 0.275884 Eh
Thermal correction to Enthalpy 0.276828 Eh
Thermal correction to Gibbs Free Energy 0.214177 Eh
Sum of electronic and zero-point Energies -633.617920 Eh
Sum of electronic and thermal Energies -633.602355 Eh
Sum of electronic and thermal Enthalpies -633.601410 Eh
Sum of electronic and thermal Free Energies -633.664061 Eh

Spin

S^2

S**2 before annihilation = 0.7729

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7920 -1.9687 0.0000 5.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3535 -99.7189 -89.4130 5.0977 0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -634.564886651 Eh

Energy Value Units
HF -634.5648867 Eh

Spin

S^2

S**2 before annihilation = 0.7712

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9489 -2.1129 0.0001 5.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1955 -100.5742 -90.1209 5.3335 0.0006 0.0006

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