GENERAL INFO

Title: /72 72_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475562
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BN3O
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: -653.759475065 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7374 -0.6413 1.0684 1.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8644 -99.7820 -76.9964 1.8940 1.9365 -1.3279

JOB |

Energies

Energy Value Units
SCF Done: -653.759475065 Eh
Zero-point correction 0.248082 Eh
Thermal correction to Energy 0.264134 Eh
Thermal correction to Enthalpy 0.265079 Eh
Thermal correction to Gibbs Free Energy 0.201839 Eh
Sum of electronic and zero-point Energies -653.511393 Eh
Sum of electronic and thermal Energies -653.495341 Eh
Sum of electronic and thermal Enthalpies -653.494396 Eh
Sum of electronic and thermal Free Energies -653.557636 Eh

Spin

S^2

S**2 before annihilation = 0.7791

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7374 -0.6413 1.0684 1.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8644 -99.7820 -76.9964 1.8940 1.9365 -1.3279

JOB |

Energies

Energy Value Units
SCF Done: -654.473042974 Eh

Energy Value Units
HF -654.473043 Eh

Spin

S^2

S**2 before annihilation = 0.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6284 -0.6907 0.9066 1.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7129 -100.8852 -77.8816 1.7606 1.8048 -1.8626

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