GENERAL INFO

Title: /38 38_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474743
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN4
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: -789.704042932 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5229 -1.0924 -3.4361 4.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3852 -113.8186 -128.3529 7.9623 -1.0736 -1.2774

JOB |

Energies

Energy Value Units
SCF Done: -789.704042932 Eh
Zero-point correction 0.348131 Eh
Thermal correction to Energy 0.368071 Eh
Thermal correction to Enthalpy 0.369015 Eh
Thermal correction to Gibbs Free Energy 0.297528 Eh
Sum of electronic and zero-point Energies -789.355912 Eh
Sum of electronic and thermal Energies -789.335972 Eh
Sum of electronic and thermal Enthalpies -789.335028 Eh
Sum of electronic and thermal Free Energies -789.406515 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5229 -1.0924 -3.4361 4.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3852 -113.8186 -128.3529 7.9623 -1.0736 -1.2774

JOB |

Energies

Energy Value Units
SCF Done: -790.550671526 Eh

Energy Value Units
HF -790.5506715 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5702 -1.0826 -3.3805 4.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8704 -114.5198 -128.8207 8.2514 -1.0297 -1.0394

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