GENERAL INFO

Title: /53 53_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475114
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BN3O
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: -771.489515180 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6042 5.6306 -0.9365 7.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8955 -122.6665 -109.2082 -6.9567 4.1634 1.7113

JOB |

Energies

Energy Value Units
SCF Done: -771.489515180 Eh
Zero-point correction 0.330803 Eh
Thermal correction to Energy 0.350503 Eh
Thermal correction to Enthalpy 0.351447 Eh
Thermal correction to Gibbs Free Energy 0.279993 Eh
Sum of electronic and zero-point Energies -771.158712 Eh
Sum of electronic and thermal Energies -771.139012 Eh
Sum of electronic and thermal Enthalpies -771.138068 Eh
Sum of electronic and thermal Free Energies -771.209522 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6042 5.6306 -0.9365 7.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8955 -122.6665 -109.2082 -6.9567 4.1634 1.7113

JOB |

Energies

Energy Value Units
SCF Done: -772.327174162 Eh

Energy Value Units
HF -772.3271742 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5096 5.4281 -0.9504 7.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2005 -123.3890 -109.9296 -7.1779 3.8018 1.7193

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