GENERAL INFO

Title: /40 41_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474797
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN2
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: -448.336354749 Eh

Spin

S^2

S**2 before annihilation = 0.7911

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2704 -1.0129 0.0001 1.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1994 -72.0537 -63.7328 -4.2274 0.0046 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -448.336354749 Eh
Zero-point correction 0.233243 Eh
Thermal correction to Energy 0.246536 Eh
Thermal correction to Enthalpy 0.247480 Eh
Thermal correction to Gibbs Free Energy 0.191327 Eh
Sum of electronic and zero-point Energies -448.103111 Eh
Sum of electronic and thermal Energies -448.089819 Eh
Sum of electronic and thermal Enthalpies -448.088875 Eh
Sum of electronic and thermal Free Energies -448.145028 Eh

Spin

S^2

S**2 before annihilation = 0.7911

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2704 -1.0129 0.0001 1.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1994 -72.0537 -63.7328 -4.2274 0.0046 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -448.822102730 Eh

Energy Value Units
HF -448.8221027 Eh

Spin

S^2

S**2 before annihilation = 0.7895

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2215 -0.9407 0.0001 1.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7850 -72.1584 -64.2142 -4.3426 0.0047 0.0037

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