GENERAL INFO

Title: /27 27_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474482
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H19BN5
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: -918.794097556 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8746 0.0399 -0.9417 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4091 -120.9214 -137.0111 -2.9954 -11.4935 3.2802

JOB |

Energies

Energy Value Units
SCF Done: -918.794097556 Eh
Zero-point correction 0.339291 Eh
Thermal correction to Energy 0.359416 Eh
Thermal correction to Enthalpy 0.360361 Eh
Thermal correction to Gibbs Free Energy 0.286666 Eh
Sum of electronic and zero-point Energies -918.454807 Eh
Sum of electronic and thermal Energies -918.434681 Eh
Sum of electronic and thermal Enthalpies -918.433737 Eh
Sum of electronic and thermal Free Energies -918.507432 Eh

Spin

S^2

S**2 before annihilation = 0.7664

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8746 0.0399 -0.9417 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4091 -120.9214 -137.0111 -2.9954 -11.4935 3.2802

JOB |

Energies

Energy Value Units
SCF Done: -919.776383229 Eh

Energy Value Units
HF -919.7763832 Eh

Spin

S^2

S**2 before annihilation = 0.7665

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7109 0.0851 -0.9264 3.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9401 -121.5970 -138.1053 -2.8345 -11.5655 3.2754

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