GENERAL INFO

Title: /42 42_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474845
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H11BN
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: -352.616624061 Eh

Spin

S^2

S**2 before annihilation = 0.7873

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1207 0.0000 -0.0001 0.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7019 -50.9795 -58.0030 -0.0001 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -352.616624061 Eh
Zero-point correction 0.168363 Eh
Thermal correction to Energy 0.177672 Eh
Thermal correction to Enthalpy 0.178617 Eh
Thermal correction to Gibbs Free Energy 0.133736 Eh
Sum of electronic and zero-point Energies -352.448261 Eh
Sum of electronic and thermal Energies -352.438952 Eh
Sum of electronic and thermal Enthalpies -352.438007 Eh
Sum of electronic and thermal Free Energies -352.482888 Eh

Spin

S^2

S**2 before annihilation = 0.7873

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1207 0.0000 -0.0001 0.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7019 -50.9795 -58.0030 -0.0001 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -352.993840893 Eh

Energy Value Units
HF -352.9938409 Eh

Spin

S^2

S**2 before annihilation = 0.7858

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0408 0.0000 -0.0001 0.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8225 -51.5812 -58.4847 -0.0001 0.0005 0.0001

Report data Creative Commons License
This HTML file Creative Commons License