GENERAL INFO

Title: /40 41_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474798
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: -448.297862880 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8251 -5.9484 0.0038 7.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8582 -76.8650 -61.1485 -9.3955 0.0047 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -448.297862880 Eh
Zero-point correction 0.230153 Eh
Thermal correction to Energy 0.244275 Eh
Thermal correction to Enthalpy 0.245219 Eh
Thermal correction to Gibbs Free Energy 0.184882 Eh
Sum of electronic and zero-point Energies -448.067710 Eh
Sum of electronic and thermal Energies -448.053588 Eh
Sum of electronic and thermal Enthalpies -448.052644 Eh
Sum of electronic and thermal Free Energies -448.112981 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8251 -5.9484 0.0038 7.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8582 -76.8650 -61.1485 -9.3955 0.0047 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -448.784231786 Eh

Energy Value Units
HF -448.7842318 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7511 -5.8622 0.0043 7.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1595 -77.4399 -61.5574 -8.9591 0.0063 0.0088

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