GENERAL INFO

Title: /20 20_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477208
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H7BN3
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: -459.574704892 Eh

Spin

S^2

S**2 before annihilation = 0.7763

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4899 0.0000 -0.0000 5.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4144 -63.3000 -65.6624 0.0000 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -459.574704892 Eh
Zero-point correction 0.138262 Eh
Thermal correction to Energy 0.146463 Eh
Thermal correction to Enthalpy 0.147407 Eh
Thermal correction to Gibbs Free Energy 0.103938 Eh
Sum of electronic and zero-point Energies -459.436443 Eh
Sum of electronic and thermal Energies -459.428242 Eh
Sum of electronic and thermal Enthalpies -459.427298 Eh
Sum of electronic and thermal Free Energies -459.470767 Eh

Spin

S^2

S**2 before annihilation = 0.7763

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4899 0.0000 -0.0000 5.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4144 -63.3000 -65.6624 0.0000 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -460.069889202 Eh

Energy Value Units
HF -460.0698892 Eh

Spin

S^2

S**2 before annihilation = 0.7741

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7367 0.0000 -0.0000 5.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9047 -63.7214 -66.2669 0.0000 -0.0000 -0.0006

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