GENERAL INFO

Title: /16 16_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474244
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BN2O
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: -715.016351432 Eh

Spin

S^2

S**2 before annihilation = 0.8123

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5088 -0.9798 0.2196 7.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4537 -105.0275 -92.8532 9.3281 -2.6108 3.4549

JOB |

Energies

Energy Value Units
SCF Done: -715.016351432 Eh
Zero-point correction 0.293271 Eh
Thermal correction to Energy 0.310925 Eh
Thermal correction to Enthalpy 0.311869 Eh
Thermal correction to Gibbs Free Energy 0.244838 Eh
Sum of electronic and zero-point Energies -714.723080 Eh
Sum of electronic and thermal Energies -714.705427 Eh
Sum of electronic and thermal Enthalpies -714.704483 Eh
Sum of electronic and thermal Free Energies -714.771514 Eh

Spin

S^2

S**2 before annihilation = 0.8123

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5088 -0.9798 0.2196 7.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4536 -105.0275 -92.8532 9.3280 -2.6108 3.4549

JOB |

Energies

Energy Value Units
SCF Done: -715.792504555 Eh

Energy Value Units
HF -715.7925046 Eh

Spin

S^2

S**2 before annihilation = 0.8088

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8926 -1.0398 0.2027 7.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2323 -105.7304 -93.0841 9.6148 -2.6885 3.5434

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