GENERAL INFO

Title: /137 137_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476977
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BN3
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: -464.311887417 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6700 3.5590 -0.8669 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0071 -85.2835 -61.0792 -4.0195 -0.5490 4.2808

JOB |

Energies

Energy Value Units
SCF Done: -464.311887417 Eh
Zero-point correction 0.218691 Eh
Thermal correction to Energy 0.232178 Eh
Thermal correction to Enthalpy 0.233122 Eh
Thermal correction to Gibbs Free Energy 0.177923 Eh
Sum of electronic and zero-point Energies -464.093197 Eh
Sum of electronic and thermal Energies -464.079709 Eh
Sum of electronic and thermal Enthalpies -464.078765 Eh
Sum of electronic and thermal Free Energies -464.133964 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6700 3.5590 -0.8669 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0071 -85.2835 -61.0792 -4.0195 -0.5490 4.2808

JOB |

Energies

Energy Value Units
SCF Done: -464.819201548 Eh

Energy Value Units
HF -464.8192015 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 3.4129 -0.8231 3.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8033 -85.8369 -61.4049 -3.5662 -0.6491 4.2745

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