GENERAL INFO

Title: /1 1_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474061
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: -949.986063725 Eh

Spin

S^2

S**2 before annihilation = 0.7714

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5015 3.1314 -5.5724 13.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9795 -142.8505 -120.4054 5.3536 -16.6140 -4.6231

JOB |

Energies

Energy Value Units
SCF Done: -949.986063725 Eh
Zero-point correction 0.234415 Eh
Thermal correction to Energy 0.253367 Eh
Thermal correction to Enthalpy 0.254311 Eh
Thermal correction to Gibbs Free Energy 0.186113 Eh
Sum of electronic and zero-point Energies -949.751648 Eh
Sum of electronic and thermal Energies -949.732697 Eh
Sum of electronic and thermal Enthalpies -949.731753 Eh
Sum of electronic and thermal Free Energies -949.799950 Eh

Spin

S^2

S**2 before annihilation = 0.7714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5015 3.1314 -5.5724 13.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9795 -142.8505 -120.4054 5.3536 -16.6140 -4.6231

JOB |

Energies

Energy Value Units
SCF Done: -951.028379547 Eh

Energy Value Units
HF -951.0283795 Eh

Spin

S^2

S**2 before annihilation = 0.7710

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8145 3.2736 -5.7044 13.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0232 -144.5016 -121.2948 5.5694 -17.0348 -4.9956

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