GENERAL INFO

Title: /96 96_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476081
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H26BN2O
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: -643.662429761 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4175 -5.4649 2.1879 6.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8835 -112.3119 -94.9060 1.5266 0.4061 3.2303

JOB |

Energies

Energy Value Units
SCF Done: -643.662429761 Eh
Zero-point correction 0.373637 Eh
Thermal correction to Energy 0.391717 Eh
Thermal correction to Enthalpy 0.392661 Eh
Thermal correction to Gibbs Free Energy 0.325791 Eh
Sum of electronic and zero-point Energies -643.288793 Eh
Sum of electronic and thermal Energies -643.270713 Eh
Sum of electronic and thermal Enthalpies -643.269768 Eh
Sum of electronic and thermal Free Energies -643.336638 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4175 -5.4649 2.1879 6.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8835 -112.3119 -94.9060 1.5266 0.4061 3.2303

JOB |

Energies

Energy Value Units
SCF Done: -644.362863438 Eh

Energy Value Units
HF -644.3628634 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2764 -5.3340 2.1257 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8251 -112.6957 -95.4685 1.4403 0.3006 3.1416

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