GENERAL INFO

Title: /27 27_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474473
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H16BN4O
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: -937.417119010 Eh

Spin

S^2

S**2 before annihilation = 0.7677

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9000 -1.5887 -0.6437 2.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7545 -105.3851 -130.6329 -4.5343 -5.5222 0.6068

JOB |

Energies

Energy Value Units
SCF Done: -937.417119010 Eh
Zero-point correction 0.304410 Eh
Thermal correction to Energy 0.323599 Eh
Thermal correction to Enthalpy 0.324543 Eh
Thermal correction to Gibbs Free Energy 0.254070 Eh
Sum of electronic and zero-point Energies -937.112709 Eh
Sum of electronic and thermal Energies -937.093520 Eh
Sum of electronic and thermal Enthalpies -937.092576 Eh
Sum of electronic and thermal Free Energies -937.163049 Eh

Spin

S^2

S**2 before annihilation = 0.7677

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9000 -1.5887 -0.6437 2.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7545 -105.3850 -130.6329 -4.5343 -5.5222 0.6068

JOB |

Energies

Energy Value Units
SCF Done: -938.422647986 Eh

Energy Value Units
HF -938.422648 Eh

Spin

S^2

S**2 before annihilation = 0.7677

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9019 -1.6025 -0.6139 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3192 -105.9669 -131.5533 -4.9016 -5.5293 0.5779

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