GENERAL INFO

Title: /20 20_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474344
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H13BN3O
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: -652.488931529 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1677 -0.3200 0.2868 5.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6620 -89.7109 -88.8369 -7.2060 -1.6964 -1.1123

JOB |

Energies

Energy Value Units
SCF Done: -652.488931529 Eh
Zero-point correction 0.226028 Eh
Thermal correction to Energy 0.240100 Eh
Thermal correction to Enthalpy 0.241044 Eh
Thermal correction to Gibbs Free Energy 0.182749 Eh
Sum of electronic and zero-point Energies -652.262903 Eh
Sum of electronic and thermal Energies -652.248832 Eh
Sum of electronic and thermal Enthalpies -652.247887 Eh
Sum of electronic and thermal Free Energies -652.306183 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1677 -0.3200 0.2868 5.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6619 -89.7109 -88.8369 -7.2060 -1.6964 -1.1123

JOB |

Energies

Energy Value Units
SCF Done: -653.198807853 Eh

Energy Value Units
HF -653.1988079 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2633 -0.2558 0.4123 5.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5828 -89.9542 -89.6152 -7.6786 -2.1634 -1.1667

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