GENERAL INFO

Title: /111 111_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476423
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H29BN3
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: -1234.14596784 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6210 1.6372 -2.8727 3.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8414 -168.4593 -187.6314 9.2319 -4.3397 -0.1508

JOB |

Energies

Energy Value Units
SCF Done: -1234.14596784 Eh
Zero-point correction 0.502806 Eh
Thermal correction to Energy 0.531298 Eh
Thermal correction to Enthalpy 0.532242 Eh
Thermal correction to Gibbs Free Energy 0.439859 Eh
Sum of electronic and zero-point Energies -1233.643161 Eh
Sum of electronic and thermal Energies -1233.614670 Eh
Sum of electronic and thermal Enthalpies -1233.613726 Eh
Sum of electronic and thermal Free Energies -1233.706109 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6210 1.6372 -2.8727 3.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8414 -168.4593 -187.6314 9.2319 -4.3397 -0.1508

JOB |

Energies

Energy Value Units
SCF Done: -1235.44771947 Eh

Energy Value Units
HF -1235.4477195 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5495 1.6370 -2.7365 3.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2159 -169.5408 -188.4783 9.3428 -3.8125 -0.3670

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