GENERAL INFO

Title: /57 57_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475200
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H47BN3
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: -1359.23020327 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6304 1.1176 -3.7817 4.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3189 -204.6018 -213.9315 -4.0184 6.7031 3.9415

JOB |

Energies

Energy Value Units
SCF Done: -1359.23020327 Eh
Zero-point correction 0.718824 Eh
Thermal correction to Energy 0.757629 Eh
Thermal correction to Enthalpy 0.758573 Eh
Thermal correction to Gibbs Free Energy 0.644988 Eh
Sum of electronic and zero-point Energies -1358.511380 Eh
Sum of electronic and thermal Energies -1358.472574 Eh
Sum of electronic and thermal Enthalpies -1358.471630 Eh
Sum of electronic and thermal Free Energies -1358.585216 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6304 1.1176 -3.7817 4.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3189 -204.6018 -213.9315 -4.0184 6.7031 3.9415

JOB |

Energies

Energy Value Units
SCF Done: -1360.67286769 Eh

Energy Value Units
HF -1360.6728677 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6060 1.1058 -3.7154 4.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7954 -206.4007 -215.4305 -4.0372 6.7895 3.8822

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