GENERAL INFO

Title: /27 27_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474474
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: -937.411864143 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4352 3.4666 -4.3813 5.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8114 -102.0859 -132.1444 -3.5961 6.0381 -4.3845

JOB |

Energies

Energy Value Units
SCF Done: -937.411864143 Eh
Zero-point correction 0.305088 Eh
Thermal correction to Energy 0.323524 Eh
Thermal correction to Enthalpy 0.324469 Eh
Thermal correction to Gibbs Free Energy 0.256997 Eh
Sum of electronic and zero-point Energies -937.106776 Eh
Sum of electronic and thermal Energies -937.088340 Eh
Sum of electronic and thermal Enthalpies -937.087396 Eh
Sum of electronic and thermal Free Energies -937.154868 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4352 3.4666 -4.3813 5.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8114 -102.0859 -132.1444 -3.5961 6.0381 -4.3845

JOB |

Energies

Energy Value Units
SCF Done: -938.416461882 Eh

Energy Value Units
HF -938.4164619 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2696 3.2594 -4.3512 5.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9911 -102.5417 -133.3057 -3.6188 6.4081 -4.4886

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