GENERAL INFO

Title: /20 20_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474352
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: -633.831808890 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8678 -1.1256 1.1072 6.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3700 -89.2187 -90.1902 11.4135 3.3193 -1.8604

JOB |

Energies

Energy Value Units
SCF Done: -633.831808890 Eh
Zero-point correction 0.257621 Eh
Thermal correction to Energy 0.273760 Eh
Thermal correction to Enthalpy 0.274704 Eh
Thermal correction to Gibbs Free Energy 0.208947 Eh
Sum of electronic and zero-point Energies -633.574188 Eh
Sum of electronic and thermal Energies -633.558049 Eh
Sum of electronic and thermal Enthalpies -633.557105 Eh
Sum of electronic and thermal Free Energies -633.622862 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8678 -1.1256 1.1072 6.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3700 -89.2187 -90.1902 11.4135 3.3193 -1.8604

JOB |

Energies

Energy Value Units
SCF Done: -634.519694952 Eh

Energy Value Units
HF -634.519695 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7451 -1.0143 1.1879 5.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8429 -89.5761 -90.9553 11.9692 3.6378 -1.7946

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