GENERAL INFO

Title: /133 133_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476908
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H35BN3
Calculation type: Geometry optimization TS
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: -1351.92874340 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4400 -3.0181 -2.3266 4.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7474 -194.8333 -201.1672 -6.4887 -0.0677 -5.7928

JOB |

Energies

Energy Value Units
SCF Done: -1351.92874340 Eh
Zero-point correction 0.584115 Eh
Thermal correction to Energy 0.615084 Eh
Thermal correction to Enthalpy 0.616028 Eh
Thermal correction to Gibbs Free Energy 0.519011 Eh
Sum of electronic and zero-point Energies -1351.344629 Eh
Sum of electronic and thermal Energies -1351.313660 Eh
Sum of electronic and thermal Enthalpies -1351.312715 Eh
Sum of electronic and thermal Free Energies -1351.409733 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4400 -3.0181 -2.3266 4.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7474 -194.8333 -201.1672 -6.4887 -0.0677 -5.7928

JOB |

Energies

Energy Value Units
SCF Done: -1353.35578615 Eh

Energy Value Units
HF -1353.3557861 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4270 -3.0660 2.1724 4.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5855 -196.5646 -202.2125 6.7893 -0.3027 6.0487

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