GENERAL INFO

Title: /56 56_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475180
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BNP
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: -1004.93110129 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 0.7154 -5.0074 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9400 -109.4104 -124.5075 0.7598 -0.1998 7.4790

JOB |

Energies

Energy Value Units
SCF Done: -1004.93110129 Eh
Zero-point correction 0.332991 Eh
Thermal correction to Energy 0.353728 Eh
Thermal correction to Enthalpy 0.354672 Eh
Thermal correction to Gibbs Free Energy 0.278758 Eh
Sum of electronic and zero-point Energies -1004.598111 Eh
Sum of electronic and thermal Energies -1004.577373 Eh
Sum of electronic and thermal Enthalpies -1004.576429 Eh
Sum of electronic and thermal Free Energies -1004.652343 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 0.7154 -5.0074 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9400 -109.4103 -124.5075 0.7598 -0.1998 7.4790

JOB |

Energies

Energy Value Units
SCF Done: -1005.76074552 Eh

Energy Value Units
HF -1005.7607455 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3566 0.7279 -4.8752 5.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2885 -109.9607 -124.4603 1.0098 -0.1409 7.3769

Report data Creative Commons License
This HTML file Creative Commons License