GENERAL INFO

Title: /125 125_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476728
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BN
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: -354.968947499 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0370 -3.8229 1.4548 4.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6508 -62.6218 -57.0016 1.9953 -0.7167 1.7459

JOB |

Energies

Energy Value Units
SCF Done: -354.968947499 Eh
Zero-point correction 0.219156 Eh
Thermal correction to Energy 0.227649 Eh
Thermal correction to Enthalpy 0.228593 Eh
Thermal correction to Gibbs Free Energy 0.185577 Eh
Sum of electronic and zero-point Energies -354.749792 Eh
Sum of electronic and thermal Energies -354.741298 Eh
Sum of electronic and thermal Enthalpies -354.740354 Eh
Sum of electronic and thermal Free Energies -354.783371 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0370 -3.8229 1.4548 4.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6508 -62.6218 -57.0016 1.9953 -0.7167 1.7459

JOB |

Energies

Energy Value Units
SCF Done: -355.347081274 Eh

Energy Value Units
HF -355.3470813 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9699 -3.7531 1.4592 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8401 -62.8819 -57.4017 1.8781 -0.6911 1.8067

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