GENERAL INFO

Title: /42 42_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474841
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H20BN2
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: -526.918423162 Eh

Spin

S^2

S**2 before annihilation = 0.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7738 -0.1609 0.1091 0.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9105 -79.8587 -77.7428 1.1429 2.5231 -0.2970

JOB |

Energies

Energy Value Units
SCF Done: -526.918423162 Eh
Zero-point correction 0.289973 Eh
Thermal correction to Energy 0.306836 Eh
Thermal correction to Enthalpy 0.307780 Eh
Thermal correction to Gibbs Free Energy 0.243298 Eh
Sum of electronic and zero-point Energies -526.628450 Eh
Sum of electronic and thermal Energies -526.611587 Eh
Sum of electronic and thermal Enthalpies -526.610643 Eh
Sum of electronic and thermal Free Energies -526.675126 Eh

Spin

S^2

S**2 before annihilation = 0.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7738 -0.1609 0.1091 0.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9105 -79.8586 -77.7428 1.1429 2.5231 -0.2970

JOB |

Energies

Energy Value Units
SCF Done: -527.488079290 Eh

Energy Value Units
HF -527.4880793 Eh

Spin

S^2

S**2 before annihilation = 0.7853

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7531 -0.1019 0.1091 0.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5213 -80.2285 -78.6606 1.0421 2.4637 -0.3034

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