GENERAL INFO

Title: /63 63_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475352
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H55BN3
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: -1516.34396203 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4611 -3.9784 0.5995 4.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0577 -242.6699 -230.0052 -5.2658 3.0805 3.6948

JOB |

Energies

Energy Value Units
SCF Done: -1516.34396203 Eh
Zero-point correction 0.833506 Eh
Thermal correction to Energy 0.877241 Eh
Thermal correction to Enthalpy 0.878186 Eh
Thermal correction to Gibbs Free Energy 0.753614 Eh
Sum of electronic and zero-point Energies -1515.510456 Eh
Sum of electronic and thermal Energies -1515.466721 Eh
Sum of electronic and thermal Enthalpies -1515.465776 Eh
Sum of electronic and thermal Free Energies -1515.590348 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4611 -3.9784 0.5995 4.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0577 -242.6699 -230.0052 -5.2658 3.0805 3.6948

JOB |

Energies

Energy Value Units
SCF Done: -1517.95270201 Eh

Energy Value Units
HF -1517.952702 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4519 -3.9097 0.6092 4.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6414 -244.8533 -231.8102 -5.3968 3.1197 3.7186

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