GENERAL INFO

Title: /92 92_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476006
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BN
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: -200.262592607 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -3.1100 4.4730 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9177 -36.9435 -41.2761 0.0021 -0.0031 5.2711

JOB |

Energies

Energy Value Units
SCF Done: -200.262592607 Eh
Zero-point correction 0.143954 Eh
Thermal correction to Energy 0.150792 Eh
Thermal correction to Enthalpy 0.151736 Eh
Thermal correction to Gibbs Free Energy 0.114368 Eh
Sum of electronic and zero-point Energies -200.118639 Eh
Sum of electronic and thermal Energies -200.111801 Eh
Sum of electronic and thermal Enthalpies -200.110856 Eh
Sum of electronic and thermal Free Energies -200.148224 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -3.1100 4.4730 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9177 -36.9435 -41.2761 0.0021 -0.0031 5.2711

JOB |

Energies

Energy Value Units
SCF Done: -200.484239276 Eh

Energy Value Units
HF -200.4842393 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -2.9820 4.3602 5.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3727 -37.2434 -41.6253 0.0020 -0.0031 5.0084

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