GENERAL INFO

Title: /16 16_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474245
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: -714.973523499 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2255 -3.9563 -0.2839 10.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2822 -88.4278 -97.7232 0.0355 1.2810 2.3087

JOB |

Energies

Energy Value Units
SCF Done: -714.973523499 Eh
Zero-point correction 0.290792 Eh
Thermal correction to Energy 0.308974 Eh
Thermal correction to Enthalpy 0.309918 Eh
Thermal correction to Gibbs Free Energy 0.241562 Eh
Sum of electronic and zero-point Energies -714.682731 Eh
Sum of electronic and thermal Energies -714.664550 Eh
Sum of electronic and thermal Enthalpies -714.663605 Eh
Sum of electronic and thermal Free Energies -714.731961 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2255 -3.9563 -0.2839 10.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2822 -88.4278 -97.7232 0.0355 1.2810 2.3087

JOB |

Energies

Energy Value Units
SCF Done: -715.750727177 Eh

Energy Value Units
HF -715.7507272 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3506 -3.9433 -0.1179 10.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1167 -89.0084 -98.2159 -0.2193 1.6266 2.2853

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