GENERAL INFO

Title: /48 48_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474982
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H39BN3
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: -1202.14938073 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3752 1.7004 2.9286 4.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3571 -180.6477 -172.8500 3.1092 -7.0746 3.1692

JOB |

Energies

Energy Value Units
SCF Done: -1202.14938073 Eh
Zero-point correction 0.605824 Eh
Thermal correction to Energy 0.640586 Eh
Thermal correction to Enthalpy 0.641530 Eh
Thermal correction to Gibbs Free Energy 0.536395 Eh
Sum of electronic and zero-point Energies -1201.543557 Eh
Sum of electronic and thermal Energies -1201.508794 Eh
Sum of electronic and thermal Enthalpies -1201.507850 Eh
Sum of electronic and thermal Free Energies -1201.612985 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3752 1.7004 2.9286 4.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3570 -180.6476 -172.8500 3.1092 -7.0747 3.1692

JOB |

Energies

Energy Value Units
SCF Done: -1203.42460818 Eh

Energy Value Units
HF -1203.4246082 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2714 1.6433 2.8125 3.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6609 -181.9983 -174.5381 3.1025 -6.8006 2.9683

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