GENERAL INFO

Title: /1 1_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474062
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H11BN5O2
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: -949.997496536 Eh

Spin

S^2

S**2 before annihilation = 0.7737

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1293 -2.2825 2.5602 13.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8233 -142.3149 -123.0878 -1.7514 9.3659 -3.7396

JOB |

Energies

Energy Value Units
SCF Done: -949.997496536 Eh
Zero-point correction 0.233368 Eh
Thermal correction to Energy 0.253546 Eh
Thermal correction to Enthalpy 0.254490 Eh
Thermal correction to Gibbs Free Energy 0.181607 Eh
Sum of electronic and zero-point Energies -949.764129 Eh
Sum of electronic and thermal Energies -949.743951 Eh
Sum of electronic and thermal Enthalpies -949.743007 Eh
Sum of electronic and thermal Free Energies -949.815889 Eh

Spin

S^2

S**2 before annihilation = 0.7737

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1293 -2.2825 2.5602 13.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8233 -142.3149 -123.0878 -1.7514 9.3659 -3.7396

JOB |

Energies

Energy Value Units
SCF Done: -951.042939790 Eh

Energy Value Units
HF -951.0429398 Eh

Spin

S^2

S**2 before annihilation = 0.7720

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5247 -2.3960 2.4924 13.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5475 -143.7302 -124.4283 -1.8130 9.3034 -4.0007

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