GENERAL INFO

Title: /67 67_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475427
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H46BIN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1639.90226881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1987 3.2248 -6.7824 7.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2529 -233.0249 -242.0595 -2.1607 -0.9159 5.2296

JOB |

Energies

Energy Value Units
SCF Done: -1639.90226881 Eh
Zero-point correction 0.715113 Eh
Thermal correction to Energy 0.753590 Eh
Thermal correction to Enthalpy 0.754534 Eh
Thermal correction to Gibbs Free Energy 0.643789 Eh
Sum of electronic and zero-point Energies -1639.187156 Eh
Sum of electronic and thermal Energies -1639.148679 Eh
Sum of electronic and thermal Enthalpies -1639.147735 Eh
Sum of electronic and thermal Free Energies -1639.258480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1987 3.2248 -6.7824 7.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2528 -233.0249 -242.0594 -2.1607 -0.9159 5.2296

JOB |

Energies

Energy Value Units
SCF Done: -1641.32650760 Eh

Energy Value Units
HF -1641.3265076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1900 3.1746 -6.6404 7.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8207 -235.1034 -243.7763 -2.3051 -0.9983 5.3540

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