GENERAL INFO

Title: /78 78_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477244
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BN5
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: -651.132114845 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4924 -0.3464 2.5959 3.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7358 -102.8849 -79.3185 -3.1654 3.2735 -2.4286

JOB |

Energies

Energy Value Units
SCF Done: -651.132114845 Eh
Zero-point correction 0.272291 Eh
Thermal correction to Energy 0.289102 Eh
Thermal correction to Enthalpy 0.290046 Eh
Thermal correction to Gibbs Free Energy 0.225220 Eh
Sum of electronic and zero-point Energies -650.859824 Eh
Sum of electronic and thermal Energies -650.843013 Eh
Sum of electronic and thermal Enthalpies -650.842069 Eh
Sum of electronic and thermal Free Energies -650.906895 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4924 -0.3464 2.5959 3.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7358 -102.8849 -79.3185 -3.1654 3.2735 -2.4286

JOB |

Energies

Energy Value Units
SCF Done: -651.839836743 Eh

Energy Value Units
HF -651.8398367 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3364 -0.3424 2.5424 2.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3169 -103.7472 -80.1221 -3.0095 3.0553 -2.5239

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