GENERAL INFO

Title: /40 41_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474793
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H7BN
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: -274.035850748 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4058 -0.0018 0.0004 1.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2456 -37.5477 -45.2389 -0.0019 0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -274.035850748 Eh
Zero-point correction 0.111577 Eh
Thermal correction to Energy 0.117394 Eh
Thermal correction to Enthalpy 0.118338 Eh
Thermal correction to Gibbs Free Energy 0.081722 Eh
Sum of electronic and zero-point Energies -273.924274 Eh
Sum of electronic and thermal Energies -273.918457 Eh
Sum of electronic and thermal Enthalpies -273.917512 Eh
Sum of electronic and thermal Free Energies -273.954129 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4058 -0.0018 0.0004 1.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2456 -37.5477 -45.2389 -0.0019 0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -274.328879756 Eh

Energy Value Units
HF -274.3288798 Eh

Spin

S^2

S**2 before annihilation = 0.7902

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3179 -0.0018 0.0004 1.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0122 -37.6937 -45.6795 -0.0019 0.0011 0.0000

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