GENERAL INFO

Title: /12 12_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474157
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BN7
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: -873.470228586 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7336 -2.2054 0.0004 14.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1157 -121.0884 -122.1143 14.0164 0.0036 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -873.470228586 Eh
Zero-point correction 0.276328 Eh
Thermal correction to Energy 0.296937 Eh
Thermal correction to Enthalpy 0.297881 Eh
Thermal correction to Gibbs Free Energy 0.222650 Eh
Sum of electronic and zero-point Energies -873.193901 Eh
Sum of electronic and thermal Energies -873.173292 Eh
Sum of electronic and thermal Enthalpies -873.172348 Eh
Sum of electronic and thermal Free Energies -873.247579 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7336 -2.2054 0.0004 14.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1158 -121.0884 -122.1143 14.0164 0.0036 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -874.425261323 Eh

Energy Value Units
HF -874.4252613 Eh

Spin

S^2

S**2 before annihilation = 0.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9070 -2.1634 0.0004 15.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3095 -121.5672 -123.7011 13.8661 0.0031 -0.0003

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