GENERAL INFO

Title: /120 120_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476607
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: -1466.57769175 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0090 -2.8735 4.9232 6.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8836 -172.5294 -188.6274 4.8622 -5.2666 7.8293

JOB |

Energies

Energy Value Units
SCF Done: -1466.57769175 Eh
Zero-point correction 0.500698 Eh
Thermal correction to Energy 0.530402 Eh
Thermal correction to Enthalpy 0.531346 Eh
Thermal correction to Gibbs Free Energy 0.435635 Eh
Sum of electronic and zero-point Energies -1466.076994 Eh
Sum of electronic and thermal Energies -1466.047290 Eh
Sum of electronic and thermal Enthalpies -1466.046346 Eh
Sum of electronic and thermal Free Energies -1466.142057 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0090 -2.8735 4.9232 6.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8835 -172.5293 -188.6274 4.8622 -5.2666 7.8293

JOB |

Energies

Energy Value Units
SCF Done: -1467.88929416 Eh

Energy Value Units
HF -1467.8892942 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9258 -2.8268 4.8341 6.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6879 -173.3333 -189.4517 4.7822 -5.0133 7.9000

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