GENERAL INFO

Title: /117 117_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476557
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H40BNP
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: -1510.73294418 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7757 -3.3292 -0.9904 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0588 -181.0569 -192.5979 -5.6319 -5.2034 2.3217

JOB |

Energies

Energy Value Units
SCF Done: -1510.73294418 Eh
Zero-point correction 0.619108 Eh
Thermal correction to Energy 0.653510 Eh
Thermal correction to Enthalpy 0.654454 Eh
Thermal correction to Gibbs Free Energy 0.551714 Eh
Sum of electronic and zero-point Energies -1510.113836 Eh
Sum of electronic and thermal Energies -1510.079434 Eh
Sum of electronic and thermal Enthalpies -1510.078490 Eh
Sum of electronic and thermal Free Energies -1510.181230 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7757 -3.3292 -0.9904 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0588 -181.0570 -192.5980 -5.6319 -5.2034 2.3217

JOB |

Energies

Energy Value Units
SCF Done: -1512.08984365 Eh

Energy Value Units
HF -1512.0898436 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7333 -3.2399 -0.8732 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8214 -181.9963 -194.0166 -5.8386 -5.8813 2.2761

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