GENERAL INFO

Title: /95 95_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476077
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H24BN2O
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: -604.399527371 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7076 -6.1707 1.4306 6.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9656 -104.1125 -88.3874 5.9944 -1.0330 0.7604

JOB |

Energies

Energy Value Units
SCF Done: -604.399527371 Eh
Zero-point correction 0.345639 Eh
Thermal correction to Energy 0.362286 Eh
Thermal correction to Enthalpy 0.363230 Eh
Thermal correction to Gibbs Free Energy 0.299823 Eh
Sum of electronic and zero-point Energies -604.053888 Eh
Sum of electronic and thermal Energies -604.037242 Eh
Sum of electronic and thermal Enthalpies -604.036298 Eh
Sum of electronic and thermal Free Energies -604.099704 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7076 -6.1707 1.4306 6.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9656 -104.1125 -88.3874 5.9944 -1.0329 0.7604

JOB |

Energies

Energy Value Units
SCF Done: -605.060580741 Eh

Energy Value Units
HF -605.0605807 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5541 -6.0639 1.4169 6.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0692 -104.3100 -89.0086 6.0775 -1.2116 0.6826

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