GENERAL INFO

Title: /133 133_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476907
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H35BN3
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: -1351.95277415 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 -2.7054 -4.3105 5.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8108 -191.6047 -210.6943 -7.9754 -0.6343 0.5747

JOB |

Energies

Energy Value Units
SCF Done: -1351.95277415 Eh
Zero-point correction 0.587224 Eh
Thermal correction to Energy 0.619387 Eh
Thermal correction to Enthalpy 0.620331 Eh
Thermal correction to Gibbs Free Energy 0.520739 Eh
Sum of electronic and zero-point Energies -1351.365550 Eh
Sum of electronic and thermal Energies -1351.333387 Eh
Sum of electronic and thermal Enthalpies -1351.332443 Eh
Sum of electronic and thermal Free Energies -1351.432035 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 -2.7054 -4.3105 5.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8107 -191.6047 -210.6943 -7.9754 -0.6343 0.5747

JOB |

Energies

Energy Value Units
SCF Done: -1353.38086838 Eh

Energy Value Units
HF -1353.3808684 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 -2.8288 -4.0180 4.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2702 -193.5455 -211.8532 -7.8667 -0.7681 0.0072

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