GENERAL INFO

Title: /120 120_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476606
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H30BNP
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: -1466.58380058 Eh

Spin

S^2

S**2 before annihilation = 0.7712

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 -4.3919 3.0516 5.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6998 -177.2687 -177.1897 1.7991 -1.6124 4.4243

JOB |

Energies

Energy Value Units
SCF Done: -1466.58380058 Eh
Zero-point correction 0.503566 Eh
Thermal correction to Energy 0.533095 Eh
Thermal correction to Enthalpy 0.534039 Eh
Thermal correction to Gibbs Free Energy 0.438518 Eh
Sum of electronic and zero-point Energies -1466.080235 Eh
Sum of electronic and thermal Energies -1466.050706 Eh
Sum of electronic and thermal Enthalpies -1466.049762 Eh
Sum of electronic and thermal Free Energies -1466.145282 Eh

Spin

S^2

S**2 before annihilation = 0.7712

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 -4.3919 3.0516 5.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6998 -177.2687 -177.1897 1.7991 -1.6124 4.4243

JOB |

Energies

Energy Value Units
SCF Done: -1467.89727155 Eh

Energy Value Units
HF -1467.8972716 Eh

Spin

S^2

S**2 before annihilation = 0.7704

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6909 -4.2347 2.9497 5.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3155 -178.0275 -177.6705 1.6860 -1.6820 4.2277

Report data Creative Commons License
This HTML file Creative Commons License